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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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/RBN_QT45-11c63694/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RBN_QT45-11c63694/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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -390.175439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.175439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.910416 (E_RNA) where: Base-Base interactions energy: -278.816 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.865 local terms energy: -115.228775 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -352.144158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.144158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194539 (E_RNA) where: Base-Base interactions energy: -242.150 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.705 local terms energy: -117.339849 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -333.949630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.949630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271219 (E_RNA) where: Base-Base interactions energy: -232.474 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.491 local terms energy: -103.306237 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -415.654361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.654361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.547673 (E_RNA) where: Base-Base interactions energy: -295.672 where: short stacking energy: -129.120 Base-Backbone interact. energy: -1.182 local terms energy: -127.693878 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -331.875205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.293023 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -91.273 Base-Backbone interact. energy: 0.151 local terms energy: -99.613414 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -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: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -401.960387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.960387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.194944 (E_RNA) where: Base-Base interactions energy: -276.401 where: short stacking energy: -119.651 Base-Backbone interact. energy: -1.388 local terms energy: -133.406768 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -293.850712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.850712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.459672 (E_RNA) where: Base-Base interactions energy: -203.744 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.012 local terms energy: -107.703603 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -365.946788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.946788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.254449 (E_RNA) where: Base-Base interactions energy: -249.930 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.470 local terms energy: -119.854746 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -486.033035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.033035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.395546 (E_RNA) where: Base-Base interactions energy: -342.441 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.279 local terms energy: -145.675773 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -439.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.887586 (E_RNA) where: Base-Base interactions energy: -295.010 where: short stacking energy: -137.263 Base-Backbone interact. energy: 1.236 local terms energy: -148.113156 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -453.530485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.530485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.250530 (E_RNA) where: Base-Base interactions energy: -325.660 where: short stacking energy: -138.937 Base-Backbone interact. energy: -1.300 local terms energy: -135.290746 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -415.239347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.239347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.607658 (E_RNA) where: Base-Base interactions energy: -281.439 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.727 local terms energy: -138.442056 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -345.939959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.939959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.356105 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.778 local terms energy: -95.486299 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -472.331293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.857013 (E_RNA) where: Base-Base interactions energy: -338.510 where: short stacking energy: -137.780 Base-Backbone interact. energy: 0.114 local terms energy: -136.461234 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -437.773491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.773491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.598784 (E_RNA) where: Base-Base interactions energy: -295.489 where: short stacking energy: -132.115 Base-Backbone interact. energy: -0.286 local terms energy: -144.823763 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -35.475 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: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -480.903525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.507377 (E_RNA) where: Base-Base interactions energy: -341.851 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.028 local terms energy: -145.628065 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -415.231861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.231861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.856464 (E_RNA) where: Base-Base interactions energy: -293.893 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.753 local terms energy: -125.209806 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -31.841 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -380.454466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.454466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.222350 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.815 local terms energy: -130.184256 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -230.112898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.405396 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -75.893 Base-Backbone interact. energy: -3.019 local terms energy: -99.846226 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -480.228378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.228378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.512959 (E_RNA) where: Base-Base interactions energy: -339.766 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.958 local terms energy: -142.788301 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -28.516 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -484.336682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.336682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.122816 (E_RNA) where: Base-Base interactions energy: -333.165 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.023 local terms energy: -157.934997 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -400.414018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.414018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.149265 (E_RNA) where: Base-Base interactions energy: -264.434 where: short stacking energy: -106.102 Base-Backbone interact. energy: 0.322 local terms energy: -139.036714 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -26.241 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: 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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -378.805162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.782552 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -110.915 Base-Backbone interact. energy: -1.662 local terms energy: -130.692518 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -412.664887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.845527 (E_RNA) where: Base-Base interactions energy: -291.214 where: short stacking energy: -127.573 Base-Backbone interact. energy: 0.965 local terms energy: -128.596561 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -31.215 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: 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: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -520.661837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.972153 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.037 local terms energy: -169.589614 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -448.502533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.502533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.917394 (E_RNA) where: Base-Base interactions energy: -316.237 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.235 local terms energy: -135.445157 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -25.552 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: 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -410.000902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.000902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.221640 (E_RNA) where: Base-Base interactions energy: -282.251 where: short stacking energy: -113.023 Base-Backbone interact. energy: -1.129 local terms energy: -132.841251 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -404.603759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.603759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.815728 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.273 local terms energy: -142.398058 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -418.204238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.204238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.262761 (E_RNA) where: Base-Base interactions energy: -279.378 where: short stacking energy: -118.976 Base-Backbone interact. energy: 2.431 local terms energy: -143.315908 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -345.323622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.732056 (E_RNA) where: Base-Base interactions energy: -226.430 where: short stacking energy: -96.542 Base-Backbone interact. energy: 0.934 local terms energy: -124.236051 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -24.567 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: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -254.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.903108 (E_RNA) where: Base-Base interactions energy: -165.466 where: short stacking energy: -78.587 Base-Backbone interact. energy: 1.241 local terms energy: -102.677627 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -543.767815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.420804 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -157.849 Base-Backbone interact. energy: -1.380 local terms energy: -164.205543 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -534.504761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424397 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.122 local terms energy: -163.586208 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -44.604 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: 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -452.446702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.446702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.106225 (E_RNA) where: Base-Base interactions energy: -319.342 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.882 local terms energy: -138.882300 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -27.503 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -398.311641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.311641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.242919 (E_RNA) where: Base-Base interactions energy: -285.062 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.494 local terms energy: -115.686119 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -407.696814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.073180 (E_RNA) where: Base-Base interactions energy: -290.304 where: short stacking energy: -120.833 Base-Backbone interact. energy: -1.189 local terms energy: -124.580545 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -27.498 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: 14 Temperature: 1.200000 Total energy: -448.015974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.015974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949900 (E_RNA) where: Base-Base interactions energy: -302.506 where: short stacking energy: -130.664 Base-Backbone interact. energy: -0.207 local terms energy: -147.236571 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -40.441 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: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -360.773462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.773462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.019042 (E_RNA) where: Base-Base interactions energy: -244.379 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.400 local terms energy: -118.240400 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -354.930969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.930969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431157 (E_RNA) where: Base-Base interactions energy: -246.661 where: short stacking energy: -93.871 Base-Backbone interact. energy: -2.558 local terms energy: -109.212269 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -18.444 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: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -299.518121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.518121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.148227 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.303 local terms energy: -103.980844 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -540.636991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.743071 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.502 local terms energy: -159.488764 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -502.316755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.316755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.526537 (E_RNA) where: Base-Base interactions energy: -351.826 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.376 local terms energy: -155.324059 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -439.549453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.549453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.233292 (E_RNA) where: Base-Base interactions energy: -303.464 where: short stacking energy: -128.395 Base-Backbone interact. energy: -1.082 local terms energy: -137.687314 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -29.333 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: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -437.759020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.759020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.779294 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -119.483 Base-Backbone interact. energy: -1.430 local terms energy: -133.810665 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 4.020 (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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -410.565733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.565733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.172729 (E_RNA) where: Base-Base interactions energy: -278.650 where: short stacking energy: -120.493 Base-Backbone interact. energy: -1.168 local terms energy: -133.354656 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 2.607 (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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -429.382624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.382624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.239748 (E_RNA) where: Base-Base interactions energy: -297.045 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.649 local terms energy: -141.546268 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 9.857 (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: 15 Temperature: 1.200000 Total energy: -410.189063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.189063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.321532 (E_RNA) where: Base-Base interactions energy: -304.262 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.020 local terms energy: -113.039600 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 7.132 (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: 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: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -368.395125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.395125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114695 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -103.252 Base-Backbone interact. energy: 1.728 local terms energy: -119.863006 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -535.033646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.445006 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.213 local terms energy: -162.716017 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -45.089 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -505.463699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.463699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605731 (E_RNA) where: Base-Base interactions energy: -348.336 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.005 local terms energy: -163.264924 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -444.799409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.799409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.844414 (E_RNA) where: Base-Base interactions energy: -300.742 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.015 local terms energy: -147.087086 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -34.833 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -423.041091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.041091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.935390 (E_RNA) where: Base-Base interactions energy: -295.130 where: short stacking energy: -115.573 Base-Backbone interact. energy: -1.788 local terms energy: -128.017452 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -438.645527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.645527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.981367 (E_RNA) where: Base-Base interactions energy: -307.345 where: short stacking energy: -131.446 Base-Backbone interact. energy: 1.034 local terms energy: -140.669722 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 8.336 (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: 16 Temperature: 1.150000 Total energy: -390.628227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.628227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.741099 (E_RNA) where: Base-Base interactions energy: -263.663 where: short stacking energy: -110.180 Base-Backbone interact. energy: 0.472 local terms energy: -132.550045 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -26.070 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: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -443.384027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.889048 (E_RNA) where: Base-Base interactions energy: -314.187 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.432 local terms energy: -134.270043 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -387.809266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.809266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.676592 (E_RNA) where: Base-Base interactions energy: -269.959 where: short stacking energy: -121.246 Base-Backbone interact. energy: -0.861 local terms energy: -118.856598 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -28.338 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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -360.144123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.144123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.082327 (E_RNA) where: Base-Base interactions energy: -257.486 where: short stacking energy: -104.158 Base-Backbone interact. energy: -1.256 local terms energy: -102.339520 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -343.702054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.702054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.868678 (E_RNA) where: Base-Base interactions energy: -240.935 where: short stacking energy: -93.991 Base-Backbone interact. energy: -0.064 local terms energy: -105.869833 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -18.719 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -537.268715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.648447 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.216 local terms energy: -155.651527 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.133 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -516.084985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.084985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.496457 (E_RNA) where: Base-Base interactions energy: -359.854 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.039 local terms energy: -166.603559 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -451.631771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.631771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.260354 (E_RNA) where: Base-Base interactions energy: -309.874 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.335 local terms energy: -146.051785 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -462.590623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.590623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.472864 (E_RNA) where: Base-Base interactions energy: -328.658 where: short stacking energy: -132.526 Base-Backbone interact. energy: 0.698 local terms energy: -141.512862 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -421.419189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.419189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.569701 (E_RNA) where: Base-Base interactions energy: -288.921 where: short stacking energy: -115.708 Base-Backbone interact. energy: -0.185 local terms energy: -134.463763 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -447.605690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.605690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430127 (E_RNA) where: Base-Base interactions energy: -317.559 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.034 local terms energy: -133.837151 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.019 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -383.947777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.301697 (E_RNA) where: Base-Base interactions energy: -261.056 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.504 local terms energy: -126.742151 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -22.501 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -362.726070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.726070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.804003 (E_RNA) where: Base-Base interactions energy: -257.854 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.080 local terms energy: -106.869899 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -365.187677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.187677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.935539 (E_RNA) where: Base-Base interactions energy: -238.033 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.961 local terms energy: -130.942247 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -379.657313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.657313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.528090 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.490 local terms energy: -113.261640 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -543.913118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.913118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502350 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.550 local terms energy: -165.940502 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.922620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.922620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.696139 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.158 local terms energy: -165.599945 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -473.374481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.374481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252097 (E_RNA) where: Base-Base interactions energy: -323.374 where: short stacking energy: -135.915 Base-Backbone interact. energy: -1.395 local terms energy: -150.483152 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -39.908 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -438.159169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.159169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.545190 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -128.659 Base-Backbone interact. energy: -0.138 local terms energy: -140.171520 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -38.764 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: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -468.676100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.676100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.552270 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -138.730 Base-Backbone interact. energy: 0.074 local terms energy: -139.820042 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -413.241830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.241830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.846325 (E_RNA) where: Base-Base interactions energy: -280.810 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.453 local terms energy: -133.583082 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -26.270 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -397.814933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.814933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.410310 (E_RNA) where: Base-Base interactions energy: -286.177 where: short stacking energy: -125.920 Base-Backbone interact. energy: 1.387 local terms energy: -115.620861 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -32.354 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -368.006489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.006489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.237775 (E_RNA) where: Base-Base interactions energy: -257.274 where: short stacking energy: -105.069 Base-Backbone interact. energy: -2.968 local terms energy: -112.996382 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -405.574081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.574081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.622107 (E_RNA) where: Base-Base interactions energy: -280.804 where: short stacking energy: -119.018 Base-Backbone interact. energy: 1.451 local terms energy: -128.270023 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -381.603086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.603086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.265632 (E_RNA) where: Base-Base interactions energy: -266.127 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.238 local terms energy: -117.900526 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -26.440 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -535.299218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.299218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474470 (E_RNA) where: Base-Base interactions energy: -380.623 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.133 local terms energy: -161.717847 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -529.402544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.402544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780271 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.317 local terms energy: -166.415440 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -479.309389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.309389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.108735 (E_RNA) where: Base-Base interactions energy: -340.058 where: short stacking energy: -134.545 Base-Backbone interact. energy: -1.295 local terms energy: -138.755110 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -506.627254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.627254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405808 (E_RNA) where: Base-Base interactions energy: -362.946 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.439 local terms energy: -147.021298 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -47.415 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -424.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.742115 (E_RNA) where: Base-Base interactions energy: -288.080 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.435 local terms energy: -140.227032 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -36.188 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: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -397.707878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.707878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.151420 (E_RNA) where: Base-Base interactions energy: -272.912 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.599 local terms energy: -132.640511 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -398.263410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.263410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.151713 (E_RNA) where: Base-Base interactions energy: -274.623 where: short stacking energy: -118.360 Base-Backbone interact. energy: 0.239 local terms energy: -125.767318 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -426.262938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.262938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.905191 (E_RNA) where: Base-Base interactions energy: -297.401 where: short stacking energy: -135.890 Base-Backbone interact. energy: 0.264 local terms energy: -131.768099 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -35.899 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -350.305477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.305477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.161309 (E_RNA) where: Base-Base interactions energy: -251.618 where: short stacking energy: -95.214 Base-Backbone interact. energy: 0.260 local terms energy: -108.803832 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -383.982731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.982731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.569105 (E_RNA) where: Base-Base interactions energy: -266.663 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.453 local terms energy: -118.452608 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -537.536615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.536615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.818289 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.770 local terms energy: -165.403935 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -43.431 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -526.302042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.993081 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -165.447 Base-Backbone interact. energy: -1.220 local terms energy: -156.164302 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -519.284058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.284058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.349671 (E_RNA) where: Base-Base interactions energy: -371.946 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.694 local terms energy: -153.708875 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -44.437 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: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -475.589139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.589139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043265 (E_RNA) where: Base-Base interactions energy: -330.098 where: short stacking energy: -150.343 Base-Backbone interact. energy: 0.024 local terms energy: -146.969751 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -411.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.383992 (E_RNA) where: Base-Base interactions energy: -290.506 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.399 local terms energy: -124.478404 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -25.864 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -404.619333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.619333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.925635 (E_RNA) where: Base-Base interactions energy: -278.201 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.196 local terms energy: -128.529013 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -449.295819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.295819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.295109 (E_RNA) where: Base-Base interactions energy: -308.388 where: short stacking energy: -137.873 Base-Backbone interact. energy: 0.681 local terms energy: -143.588646 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -390.874895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.874895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.345255 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -124.253 Base-Backbone interact. energy: -1.360 local terms energy: -131.259573 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -32.819 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: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -364.321216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.321216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.870642 (E_RNA) where: Base-Base interactions energy: -250.775 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.208 local terms energy: -115.887713 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. 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: -360.041384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.041384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.827395 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.621 local terms energy: -112.492603 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 2.786 (S_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: -535.475537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.475537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140099 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -140.503 Base-Backbone interact. energy: -1.107 local terms energy: -162.723745 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 3.665 (S_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: 21 Temperature: 0.950000 Total energy: -523.642258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.237474 (E_RNA) where: Base-Base interactions energy: -372.215 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.092 local terms energy: -156.931023 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -44.623 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -523.827942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.827942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.614551 (E_RNA) where: Base-Base interactions energy: -380.328 where: short stacking energy: -154.628 Base-Backbone interact. energy: -1.084 local terms energy: -150.202730 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -507.256447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.256447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.055183 (E_RNA) where: Base-Base interactions energy: -350.135 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.870 local terms energy: -158.050362 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -400.637986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.637986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.289282 (E_RNA) where: Base-Base interactions energy: -274.504 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.464 local terms energy: -128.321459 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -411.575804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.575804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.928016 (E_RNA) where: Base-Base interactions energy: -292.230 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.520 local terms energy: -124.177863 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -29.894 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: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.390665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.390665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059611 (E_RNA) where: Base-Base interactions energy: -325.739 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.164 local terms energy: -131.155815 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.669 (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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -400.072554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.072554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.279445 (E_RNA) where: Base-Base interactions energy: -277.582 where: short stacking energy: -106.724 Base-Backbone interact. energy: 0.633 local terms energy: -124.330566 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -343.343061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.343061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.656812 (E_RNA) where: Base-Base interactions energy: -239.054 where: short stacking energy: -106.292 Base-Backbone interact. energy: 0.775 local terms energy: -114.377913 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -357.645881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.645881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.326072 (E_RNA) where: Base-Base interactions energy: -254.547 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.503 local terms energy: -104.276228 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 1.680 (S_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: 22 Temperature: 0.900000 Total energy: -533.610636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.610636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.952451 (E_RNA) where: Base-Base interactions energy: -375.896 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.775 local terms energy: -162.281584 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -524.670595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.670595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.117953 (E_RNA) where: Base-Base interactions energy: -369.196 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.478 local terms energy: -161.443960 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -36.891 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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -521.889553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.889553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.873710 (E_RNA) where: Base-Base interactions energy: -367.057 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.602 local terms energy: -160.215511 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -44.320 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -505.238700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.238700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259668 (E_RNA) where: Base-Base interactions energy: -359.856 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.171 local terms energy: -147.232800 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -403.479393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.479393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.196343 (E_RNA) where: Base-Base interactions energy: -281.617 where: short stacking energy: -113.687 Base-Backbone interact. energy: -0.384 local terms energy: -125.195501 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -26.593 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -400.623737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.623737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.001519 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -115.300 Base-Backbone interact. energy: -1.415 local terms energy: -132.393736 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -461.247106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.026699 (E_RNA) where: Base-Base interactions energy: -333.623 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.137 local terms energy: -134.266984 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -435.058365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.058365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.165253 (E_RNA) where: Base-Base interactions energy: -310.285 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.728 local terms energy: -128.151797 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -29.391 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -354.818158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.818158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.406926 (E_RNA) where: Base-Base interactions energy: -248.414 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.883 local terms energy: -109.110559 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -17.309 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: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -347.854717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.854717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.388752 (E_RNA) where: Base-Base interactions energy: -232.069 where: short stacking energy: -89.312 Base-Backbone interact. energy: -0.409 local terms energy: -119.911003 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -549.256657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699184 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.499 local terms energy: -165.778272 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -526.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773226 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -147.179 Base-Backbone interact. energy: -1.335 local terms energy: -155.656586 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -516.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.060977 (E_RNA) where: Base-Base interactions energy: -365.648 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.955 local terms energy: -153.457111 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -502.827568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.888493 (E_RNA) where: Base-Base interactions energy: -350.434 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.493 local terms energy: -152.961639 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 1.061 (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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -421.244244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.244244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.287939 (E_RNA) where: Base-Base interactions energy: -289.304 where: short stacking energy: -118.156 Base-Backbone interact. energy: -1.434 local terms energy: -134.550850 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -463.965227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.965227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.847670 (E_RNA) where: Base-Base interactions energy: -320.923 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.311 local terms energy: -149.613712 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -380.548603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.548603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.548334 (E_RNA) where: Base-Base interactions energy: -276.842 where: short stacking energy: -113.954 Base-Backbone interact. energy: -1.324 local terms energy: -107.382147 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -25.259 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: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -424.286728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.286728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.483672 (E_RNA) where: Base-Base interactions energy: -313.513 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.091 local terms energy: -117.879052 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -30.968 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -345.312182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.312182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.663777 (E_RNA) where: Base-Base interactions energy: -244.499 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.615 local terms energy: -104.548892 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -13.777 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -344.786909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.786909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.844974 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -100.373 Base-Backbone interact. energy: 2.351 local terms energy: -108.159824 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -543.003438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548455 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.144 local terms energy: -162.847628 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -44.915 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: 24 Temperature: 0.950000 Total energy: -530.787223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.787223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.666974 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -146.854 Base-Backbone interact. energy: -1.058 local terms energy: -165.143061 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -510.788036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.788036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712678 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -152.418 Base-Backbone interact. energy: 0.357 local terms energy: -149.456180 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -40.248 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: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -489.144896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.144896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.052741 (E_RNA) where: Base-Base interactions energy: -351.741 where: short stacking energy: -136.341 Base-Backbone interact. energy: -0.191 local terms energy: -141.120407 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -37.655 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -475.583779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.583779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.453928 (E_RNA) where: Base-Base interactions energy: -341.767 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.583 local terms energy: -140.104117 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -41.762 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -420.928476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.928476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.286828 (E_RNA) where: Base-Base interactions energy: -298.478 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.773 local terms energy: -126.035360 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -30.238 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -449.210037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.210037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.688986 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -138.238 Base-Backbone interact. energy: 0.158 local terms energy: -134.497552 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -40.991 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -375.936105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.936105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.656216 (E_RNA) where: Base-Base interactions energy: -252.555 where: short stacking energy: -117.082 Base-Backbone interact. energy: -1.090 local terms energy: -125.011253 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -368.933195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.933195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.129921 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.643 local terms energy: -114.193485 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -28.965 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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -343.065792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.065792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.403115 (E_RNA) where: Base-Base interactions energy: -235.378 where: short stacking energy: -84.882 Base-Backbone interact. energy: -1.597 local terms energy: -116.428174 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 10.337 (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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -544.132179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397654 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.284 local terms energy: -170.736816 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -514.510155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.510155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.281165 (E_RNA) where: Base-Base interactions energy: -366.760 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.099 local terms energy: -151.422071 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -37.867 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: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -526.784226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.784226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.610902 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -157.814 Base-Backbone interact. energy: -1.150 local terms energy: -150.251049 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -461.420591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.420591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.921577 (E_RNA) where: Base-Base interactions energy: -323.516 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.079 local terms energy: -144.326072 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -496.267087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.267087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.558909 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.070 local terms energy: -155.292345 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -47.267 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -439.745712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.745712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.227523 (E_RNA) where: Base-Base interactions energy: -301.296 where: short stacking energy: -127.342 Base-Backbone interact. energy: -0.081 local terms energy: -142.850675 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -34.352 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -423.413882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.413882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.276225 (E_RNA) where: Base-Base interactions energy: -288.875 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.207 local terms energy: -139.193970 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -32.220 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -402.497652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.497652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.389216 (E_RNA) where: Base-Base interactions energy: -278.702 where: short stacking energy: -110.108 Base-Backbone interact. energy: -1.404 local terms energy: -124.283465 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -355.509255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.509255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.270363 (E_RNA) where: Base-Base interactions energy: -235.863 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.431 local terms energy: -121.976654 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -352.959571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.959571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.931676 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -101.744 Base-Backbone interact. energy: -1.452 local terms energy: -104.942004 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -545.563403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.006820 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.579 local terms energy: -160.107861 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -500.859106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.859106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705153 (E_RNA) where: Base-Base interactions energy: -337.188 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.601 local terms energy: -164.915745 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -523.719695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471639 (E_RNA) where: Base-Base interactions energy: -372.647 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.731 local terms energy: -157.094031 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.920 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -467.847706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.847706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107771 (E_RNA) where: Base-Base interactions energy: -324.363 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.170 local terms energy: -150.574377 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -43.369 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -487.034745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912988 (E_RNA) where: Base-Base interactions energy: -337.563 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.028 local terms energy: -157.322336 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -446.543965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.543965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.622135 (E_RNA) where: Base-Base interactions energy: -307.964 where: short stacking energy: -125.067 Base-Backbone interact. energy: -0.254 local terms energy: -143.403659 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -413.874509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.874509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.684323 (E_RNA) where: Base-Base interactions energy: -292.849 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.386 local terms energy: -122.449705 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 1.810 (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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -412.489696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.489696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.772771 (E_RNA) where: Base-Base interactions energy: -291.191 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.067 local terms energy: -126.514767 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -376.998306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.998306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.900547 (E_RNA) where: Base-Base interactions energy: -258.072 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.488 local terms energy: -124.340891 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -26.625 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -358.999373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.999373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.928003 (E_RNA) where: Base-Base interactions energy: -252.646 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.147 local terms energy: -111.135132 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -18.161 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: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -545.384019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.384019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523333 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.152 local terms energy: -159.729326 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -545.224785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.624791 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -163.415 Base-Backbone interact. energy: -1.400 local terms energy: -156.050919 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -45.727 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -493.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.555264 (E_RNA) where: Base-Base interactions energy: -345.979 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.115 local terms energy: -150.462187 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -40.285 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -501.492987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.492987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.210928 (E_RNA) where: Base-Base interactions energy: -354.370 where: short stacking energy: -156.551 Base-Backbone interact. energy: 1.010 local terms energy: -154.851141 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -477.586621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.586621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.700184 (E_RNA) where: Base-Base interactions energy: -347.991 where: short stacking energy: -145.327 Base-Backbone interact. energy: 1.206 local terms energy: -137.914754 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -40.811 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -473.500345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.500345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.020983 (E_RNA) where: Base-Base interactions energy: -341.267 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.030 local terms energy: -136.724156 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -442.613573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.613573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.743646 (E_RNA) where: Base-Base interactions energy: -319.058 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.121 local terms energy: -130.564780 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -36.412 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -434.142179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.142179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.097583 (E_RNA) where: Base-Base interactions energy: -307.751 where: short stacking energy: -132.067 Base-Backbone interact. energy: 0.812 local terms energy: -135.158716 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -393.265655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.463026 (E_RNA) where: Base-Base interactions energy: -279.073 where: short stacking energy: -116.369 Base-Backbone interact. energy: 1.901 local terms energy: -120.291063 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -31.424 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: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -346.781821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.781821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.243799 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.879 local terms energy: -105.314271 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 9.462 (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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -541.404282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.404282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783247 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -156.771 Base-Backbone interact. energy: -0.731 local terms energy: -161.790721 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -46.658 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -528.005719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.005719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.763285 (E_RNA) where: Base-Base interactions energy: -366.766 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.100 local terms energy: -167.897241 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.471 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -509.842720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.842720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863522 (E_RNA) where: Base-Base interactions energy: -357.590 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.277 local terms energy: -152.996067 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -483.940242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.940242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.625168 (E_RNA) where: Base-Base interactions energy: -333.421 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.011 local terms energy: -155.192781 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -41.481 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -467.756920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.756920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010062 (E_RNA) where: Base-Base interactions energy: -327.738 where: short stacking energy: -132.948 Base-Backbone interact. energy: -1.139 local terms energy: -146.132477 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -460.866602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.866602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.022367 (E_RNA) where: Base-Base interactions energy: -326.928 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.163 local terms energy: -139.931650 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -40.435 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: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -448.134329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.134329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.319080 (E_RNA) where: Base-Base interactions energy: -330.811 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.346 local terms energy: -122.162139 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -33.491 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -416.766885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.766885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.459519 (E_RNA) where: Base-Base interactions energy: -294.461 where: short stacking energy: -117.304 Base-Backbone interact. energy: 2.267 local terms energy: -133.265292 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 8.693 (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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -394.461823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.461823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.143130 (E_RNA) where: Base-Base interactions energy: -277.982 where: short stacking energy: -110.413 Base-Backbone interact. energy: -0.861 local terms energy: -116.300703 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -24.069 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: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -351.161416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.161416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.451695 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -105.415 Base-Backbone interact. energy: 0.302 local terms energy: -101.687978 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -535.785634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.785634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620522 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.128 local terms energy: -157.363287 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -525.822339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.822339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045449 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.037 local terms energy: -153.767531 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 7.223 (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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -514.570309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.570309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.389460 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -146.753 Base-Backbone interact. energy: -1.464 local terms energy: -148.434040 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -488.016381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.016381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.114006 (E_RNA) where: Base-Base interactions energy: -338.847 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.366 local terms energy: -155.900533 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -45.568 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -462.715523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.715523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.385913 (E_RNA) where: Base-Base interactions energy: -323.207 where: short stacking energy: -134.101 Base-Backbone interact. energy: 0.414 local terms energy: -146.592776 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -37.878 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: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -460.473740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.473740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469564 (E_RNA) where: Base-Base interactions energy: -322.744 where: short stacking energy: -130.132 Base-Backbone interact. energy: -1.012 local terms energy: -142.713998 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -36.729 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -453.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.224292 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.128 local terms energy: -140.938791 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 7.700 (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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -444.402696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.402696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.077721 (E_RNA) where: Base-Base interactions energy: -305.622 where: short stacking energy: -120.450 Base-Backbone interact. energy: -1.176 local terms energy: -141.279339 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -389.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.028428 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -114.685 Base-Backbone interact. energy: -0.740 local terms energy: -125.742706 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -356.915481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.937107 (E_RNA) where: Base-Base interactions energy: -236.798 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.501 local terms energy: -125.638414 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -23.469 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -535.316096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.111250 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.091 local terms energy: -154.493051 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -45.155 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -525.590331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.590331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954017 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -155.315 Base-Backbone interact. energy: 0.422 local terms energy: -161.542164 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -506.144400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.144400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.553899 (E_RNA) where: Base-Base interactions energy: -364.030 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.321 local terms energy: -145.202537 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -34.445 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -497.788109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.788109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586715 (E_RNA) where: Base-Base interactions energy: -341.294 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.140 local terms energy: -162.152412 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.961 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -466.109210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.109210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.050987 (E_RNA) where: Base-Base interactions energy: -322.980 where: short stacking energy: -136.113 Base-Backbone interact. energy: -1.044 local terms energy: -149.026739 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -446.395158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.155445 (E_RNA) where: Base-Base interactions energy: -319.055 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.155 local terms energy: -130.945199 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -465.869430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.869430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790564 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.051 local terms energy: -121.069688 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -433.791781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.791781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.598447 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.094 local terms energy: -132.431126 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -353.919896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.919896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.705408 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -100.473 Base-Backbone interact. energy: -1.823 local terms energy: -112.128382 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. 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: -380.920436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.920436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.367973 (E_RNA) where: Base-Base interactions energy: -263.327 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.499 local terms energy: -119.541858 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -551.189849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.189849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.681798 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.228 local terms energy: -161.328112 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -538.214592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.214592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.939676 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.174 local terms energy: -160.068161 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -502.495884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.495884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.402104 (E_RNA) where: Base-Base interactions energy: -351.387 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.845 local terms energy: -153.170363 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -476.667160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.667160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.955464 (E_RNA) where: Base-Base interactions energy: -340.215 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.104 local terms energy: -141.637119 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.192 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -462.355278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.355278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.982330 (E_RNA) where: Base-Base interactions energy: -324.285 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.274 local terms energy: -141.423860 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -461.596673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.596673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.619557 (E_RNA) where: Base-Base interactions energy: -316.683 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.152 local terms energy: -150.784458 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -440.660204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.660204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364362 (E_RNA) where: Base-Base interactions energy: -313.992 where: short stacking energy: -125.138 Base-Backbone interact. energy: 0.049 local terms energy: -132.421788 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -37.564 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: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -429.397162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.397162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.910428 (E_RNA) where: Base-Base interactions energy: -305.721 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.039 local terms energy: -132.150767 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -359.066745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.066745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177051 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -106.397 Base-Backbone interact. energy: -0.429 local terms energy: -105.064091 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -21.116 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -392.663435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.663435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.073202 (E_RNA) where: Base-Base interactions energy: -271.499 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.297 local terms energy: -122.276514 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -27.694 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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -544.261745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283676 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.785 local terms energy: -163.634837 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -525.574906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.763324 (E_RNA) where: Base-Base interactions energy: -378.938 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.410 local terms energy: -153.415409 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -489.292297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.292297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.614053 (E_RNA) where: Base-Base interactions energy: -334.784 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.077 local terms energy: -156.752687 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -40.002 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -495.870529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.870529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.510226 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.084 local terms energy: -148.757155 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -45.053 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -471.798180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.688037 (E_RNA) where: Base-Base interactions energy: -341.081 where: short stacking energy: -125.207 Base-Backbone interact. energy: 2.215 local terms energy: -137.822226 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -36.647 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -462.680406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.680406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.274484 (E_RNA) where: Base-Base interactions energy: -322.025 where: short stacking energy: -132.486 Base-Backbone interact. energy: -0.063 local terms energy: -148.186559 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -441.926309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.926309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.159816 (E_RNA) where: Base-Base interactions energy: -299.575 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.141 local terms energy: -143.444014 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -451.664581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.664581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.961021 (E_RNA) where: Base-Base interactions energy: -311.114 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.268 local terms energy: -146.578627 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -410.763503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.763503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.750958 (E_RNA) where: Base-Base interactions energy: -282.281 where: short stacking energy: -128.426 Base-Backbone interact. energy: -0.552 local terms energy: -129.917243 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -358.962216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.006860 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -95.932 Base-Backbone interact. energy: -1.468 local terms energy: -128.992275 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 6.045 (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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -536.481341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.481341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572493 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -168.391 Base-Backbone interact. energy: -1.071 local terms energy: -158.599499 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -527.488201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.240774 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.061 local terms energy: -160.772045 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.480 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -511.493505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.493505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.912639 (E_RNA) where: Base-Base interactions energy: -366.392 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.273 local terms energy: -151.247962 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -39.949 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -509.032889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.032889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.673118 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.366 local terms energy: -158.644092 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -481.394645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.018420 (E_RNA) where: Base-Base interactions energy: -344.364 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.252 local terms energy: -142.401973 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -471.201714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.201714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.101452 (E_RNA) where: Base-Base interactions energy: -344.554 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.250 local terms energy: -133.297287 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -433.806022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.806022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.115899 (E_RNA) where: Base-Base interactions energy: -295.597 where: short stacking energy: -135.483 Base-Backbone interact. energy: -0.943 local terms energy: -138.576434 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -440.969627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.137134 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.170 local terms energy: -143.758448 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -41.904 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -431.135956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.135956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.393613 (E_RNA) where: Base-Base interactions energy: -308.975 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.936 local terms energy: -125.482864 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -345.968861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.968861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.400046 (E_RNA) where: Base-Base interactions energy: -234.449 where: short stacking energy: -104.493 Base-Backbone interact. energy: -0.303 local terms energy: -113.647875 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -20.403 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -545.424289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.424289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993677 (E_RNA) where: Base-Base interactions energy: -387.482 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.258 local terms energy: -164.253178 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -532.859844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.471281 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.107 local terms energy: -163.917190 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -45.051 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -519.481143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240935 (E_RNA) where: Base-Base interactions energy: -355.109 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.002 local terms energy: -168.129157 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -503.893029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.893029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.657125 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.332 local terms energy: -142.013578 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -465.113880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.113880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.831029 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.127 local terms energy: -138.087715 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -40.166 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -491.154333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.154333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080093 (E_RNA) where: Base-Base interactions energy: -341.778 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.003 local terms energy: -155.298760 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -450.702330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.702330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.562490 (E_RNA) where: Base-Base interactions energy: -310.837 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.244 local terms energy: -147.481954 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -42.532 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: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -428.577644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.577644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.185030 (E_RNA) where: Base-Base interactions energy: -300.022 where: short stacking energy: -132.303 Base-Backbone interact. energy: -0.861 local terms energy: -130.301751 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 2.607 (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: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -423.706315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.706315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.856443 (E_RNA) where: Base-Base interactions energy: -299.941 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.017 local terms energy: -127.898685 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -373.330235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.330235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.253100 (E_RNA) where: Base-Base interactions energy: -272.519 where: short stacking energy: -101.000 Base-Backbone interact. energy: -0.467 local terms energy: -102.267573 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -537.766005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.766005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.230881 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -159.606 Base-Backbone interact. energy: -1.269 local terms energy: -160.309910 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -531.762481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.762481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.597474 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.433 local terms energy: -157.054216 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -45.050 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: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -522.628266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.628266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.744581 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.441 local terms energy: -160.096740 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -45.868 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -473.305810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.305810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.209145 (E_RNA) where: Base-Base interactions energy: -338.613 where: short stacking energy: -148.639 Base-Backbone interact. energy: 0.837 local terms energy: -142.433172 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -40.941 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -498.800038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.800038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.438745 (E_RNA) where: Base-Base interactions energy: -358.255 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.220 local terms energy: -146.963722 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -41.200 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -451.204219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.204219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.550532 (E_RNA) where: Base-Base interactions energy: -308.455 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.150 local terms energy: -149.945437 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -41.593 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -444.185375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.185375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888737 (E_RNA) where: Base-Base interactions energy: -317.909 where: short stacking energy: -124.855 Base-Backbone interact. energy: -0.327 local terms energy: -132.653075 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -438.006061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.006061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.882311 (E_RNA) where: Base-Base interactions energy: -314.460 where: short stacking energy: -125.380 Base-Backbone interact. energy: 1.502 local terms energy: -130.924623 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -30.460 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: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -395.791267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.791267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.023836 (E_RNA) where: Base-Base interactions energy: -269.202 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.516 local terms energy: -128.305068 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -33.598 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: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -371.060226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.060226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.890366 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.819 local terms energy: -113.046208 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -21.698 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -530.999960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.999960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693555 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.186 local terms energy: -151.809019 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -538.653322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.653322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390847 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.007 local terms energy: -159.036579 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -515.248940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.248940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625710 (E_RNA) where: Base-Base interactions energy: -357.814 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.050 local terms energy: -164.761841 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 7.377 (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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -492.619951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.619951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.118516 (E_RNA) where: Base-Base interactions energy: -336.544 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.227 local terms energy: -161.347397 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -464.555890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.555890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.881095 (E_RNA) where: Base-Base interactions energy: -324.633 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.227 local terms energy: -145.021190 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -486.336517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.794354 (E_RNA) where: Base-Base interactions energy: -343.186 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.244 local terms energy: -149.365153 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -447.703357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.703357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.439217 (E_RNA) where: Base-Base interactions energy: -317.978 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.631 local terms energy: -133.830229 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -31.931 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: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -431.013192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.013192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.907944 (E_RNA) where: Base-Base interactions energy: -296.676 where: short stacking energy: -126.039 Base-Backbone interact. energy: -0.327 local terms energy: -142.904657 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -374.498524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.498524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.442146 (E_RNA) where: Base-Base interactions energy: -255.743 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.808 local terms energy: -121.891557 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -23.966 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: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -349.844761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.844761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.788359 (E_RNA) where: Base-Base interactions energy: -245.157 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.869 local terms energy: -108.761938 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -20.743 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -536.356970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.356970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.994217 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.360 local terms energy: -169.745789 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -49.726 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -523.014089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.014089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.657764 (E_RNA) where: Base-Base interactions energy: -372.336 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.364 local terms energy: -156.957555 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -529.290512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777915 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.130 local terms energy: -159.854275 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -484.208470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.208470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.724637 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.446 local terms energy: -162.884644 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -45.356 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -502.052462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.052462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046247 (E_RNA) where: Base-Base interactions energy: -343.973 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.323 local terms energy: -161.750253 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -42.097 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -463.850098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.850098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.566413 (E_RNA) where: Base-Base interactions energy: -333.507 where: short stacking energy: -136.492 Base-Backbone interact. energy: -0.447 local terms energy: -136.612554 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -447.845022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.663128 (E_RNA) where: Base-Base interactions energy: -324.381 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.142 local terms energy: -129.140253 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -33.874 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -421.803718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.803718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.605070 (E_RNA) where: Base-Base interactions energy: -301.845 where: short stacking energy: -112.646 Base-Backbone interact. energy: 1.614 local terms energy: -129.374047 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 7.801 (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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -356.245161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.245161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.006357 (E_RNA) where: Base-Base interactions energy: -235.574 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.200 local terms energy: -125.232156 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -373.975657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.882623 (E_RNA) where: Base-Base interactions energy: -254.179 where: short stacking energy: -100.062 Base-Backbone interact. energy: -1.026 local terms energy: -119.677350 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.907 (S_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: 38 Temperature: 0.900000 Total energy: -547.749469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776418 (E_RNA) where: Base-Base interactions energy: -387.014 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.292 local terms energy: -167.470550 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -46.209 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -526.750449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.911788 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.053 local terms energy: -170.239101 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -525.294097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.294097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.923343 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.281 local terms energy: -164.160567 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.144 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -489.294334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.294334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.003248 (E_RNA) where: Base-Base interactions energy: -342.660 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.294 local terms energy: -154.049824 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -496.600302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.600302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.416195 (E_RNA) where: Base-Base interactions energy: -351.577 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.630 local terms energy: -149.209224 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -457.420342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.420342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.091370 (E_RNA) where: Base-Base interactions energy: -321.117 where: short stacking energy: -137.729 Base-Backbone interact. energy: 0.138 local terms energy: -142.111905 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 5.671 (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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -454.000838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.000838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.324332 (E_RNA) where: Base-Base interactions energy: -310.537 where: short stacking energy: -135.866 Base-Backbone interact. energy: -1.353 local terms energy: -149.433587 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -435.349019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.349019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.680831 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -133.561 Base-Backbone interact. energy: -0.414 local terms energy: -134.864869 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -380.920928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.920928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.578443 (E_RNA) where: Base-Base interactions energy: -276.452 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.008 local terms energy: -108.118762 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -354.375243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.375243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.333046 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.556 local terms energy: -100.001252 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -531.859263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.859263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.901411 (E_RNA) where: Base-Base interactions energy: -370.757 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.249 local terms energy: -166.895294 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -46.626 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -530.563555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.563555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.302942 (E_RNA) where: Base-Base interactions energy: -376.417 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.820 local terms energy: -160.065692 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -46.750 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -501.139109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.139109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.766119 (E_RNA) where: Base-Base interactions energy: -354.622 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.020 local terms energy: -153.123892 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -510.093515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.472975 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.817 local terms energy: -161.706236 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -49.228 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -509.932117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.932117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555701 (E_RNA) where: Base-Base interactions energy: -369.261 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.121 local terms energy: -146.173648 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -474.454294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.454294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.806500 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.072 local terms energy: -154.490353 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.039 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -443.583931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.583931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.272260 (E_RNA) where: Base-Base interactions energy: -308.714 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.295 local terms energy: -139.263392 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -396.314968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.314968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.353455 (E_RNA) where: Base-Base interactions energy: -270.350 where: short stacking energy: -107.391 Base-Backbone interact. energy: -2.859 local terms energy: -125.144982 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -401.619228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.619228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.379031 (E_RNA) where: Base-Base interactions energy: -274.858 where: short stacking energy: -122.698 Base-Backbone interact. energy: -0.393 local terms energy: -128.128228 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -33.022 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: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -341.752012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.752012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.710542 (E_RNA) where: Base-Base interactions energy: -237.410 where: short stacking energy: -95.358 Base-Backbone interact. energy: -1.005 local terms energy: -106.295603 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -535.861684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.861684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.938196 (E_RNA) where: Base-Base interactions energy: -385.894 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.205 local terms energy: -156.839858 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -523.818849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.818849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.481079 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.672 local terms energy: -156.597140 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -516.362373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.362373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.813611 (E_RNA) where: Base-Base interactions energy: -357.953 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.813 local terms energy: -163.047560 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -524.265136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.265136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789131 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.895 local terms energy: -156.815994 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -42.654 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -482.513821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.513821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.675614 (E_RNA) where: Base-Base interactions energy: -332.768 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.036 local terms energy: -154.871133 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -473.628031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.628031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.698582 (E_RNA) where: Base-Base interactions energy: -343.610 where: short stacking energy: -138.162 Base-Backbone interact. energy: -1.413 local terms energy: -136.675925 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -442.613277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.613277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.152130 (E_RNA) where: Base-Base interactions energy: -306.671 where: short stacking energy: -127.129 Base-Backbone interact. energy: 1.683 local terms energy: -143.164129 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -381.810379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.492144 (E_RNA) where: Base-Base interactions energy: -272.623 where: short stacking energy: -107.868 Base-Backbone interact. energy: 0.250 local terms energy: -112.119346 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -25.131 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -396.626111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.626111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.835873 (E_RNA) where: Base-Base interactions energy: -259.741 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.048 local terms energy: -140.047163 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -35.265 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -354.494781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.494781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.739954 (E_RNA) where: Base-Base interactions energy: -249.466 where: short stacking energy: -99.735 Base-Backbone interact. energy: -0.128 local terms energy: -107.146329 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -20.047 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -537.678701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340313 (E_RNA) where: Base-Base interactions energy: -380.841 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.203 local terms energy: -164.296350 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. 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: -517.601367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.739048 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.207 local terms energy: -162.909900 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -42.179 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -519.346566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.346566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.497963 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.326 local terms energy: -157.629881 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -482.411505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.411505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.462164 (E_RNA) where: Base-Base interactions energy: -335.818 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.056 local terms energy: -150.588208 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 4.051 (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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -502.537596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013232 (E_RNA) where: Base-Base interactions energy: -360.151 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.669 local terms energy: -147.193294 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -39.259 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -452.524627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.524627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.167835 (E_RNA) where: Base-Base interactions energy: -319.036 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.235 local terms energy: -139.897269 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -440.674133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.875680 (E_RNA) where: Base-Base interactions energy: -323.338 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.707 local terms energy: -120.830588 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -401.975211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.975211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.700245 (E_RNA) where: Base-Base interactions energy: -274.599 where: short stacking energy: -110.002 Base-Backbone interact. energy: -0.053 local terms energy: -129.048080 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -368.914966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.914966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.346301 (E_RNA) where: Base-Base interactions energy: -255.252 where: short stacking energy: -108.842 Base-Backbone interact. energy: -0.282 local terms energy: -118.811492 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -20.994 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -366.112320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.112320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.916031 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -102.769 Base-Backbone interact. energy: -0.179 local terms energy: -123.325817 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -550.383807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673682 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.100 local terms energy: -159.938303 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -519.450948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.450948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.949019 (E_RNA) where: Base-Base interactions energy: -363.552 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.829 local terms energy: -161.567553 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -46.061 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -520.013394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.013394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.087528 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.128 local terms energy: -154.520419 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.255 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -486.645882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.645882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.687059 (E_RNA) where: Base-Base interactions energy: -346.933 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.169 local terms energy: -143.584930 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -473.981811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.981811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.558743 (E_RNA) where: Base-Base interactions energy: -334.977 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.267 local terms energy: -144.314524 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -445.268358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.268358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.236963 (E_RNA) where: Base-Base interactions energy: -299.299 where: short stacking energy: -136.744 Base-Backbone interact. energy: -1.315 local terms energy: -151.623149 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.944 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -449.176762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.176762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.763843 (E_RNA) where: Base-Base interactions energy: -310.970 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.851 local terms energy: -142.943317 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -41.015 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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -407.853699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.853699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.822954 (E_RNA) where: Base-Base interactions energy: -288.515 where: short stacking energy: -128.548 Base-Backbone interact. energy: 0.097 local terms energy: -122.404612 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 2.969 (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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -377.736521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.736521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.887533 (E_RNA) where: Base-Base interactions energy: -276.302 where: short stacking energy: -116.525 Base-Backbone interact. energy: 0.402 local terms energy: -105.988024 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -342.476601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.476601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.002525 (E_RNA) where: Base-Base interactions energy: -228.749 where: short stacking energy: -93.051 Base-Backbone interact. energy: 0.384 local terms energy: -117.637388 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -536.353948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301814 (E_RNA) where: Base-Base interactions energy: -377.817 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.023 local terms energy: -162.461138 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -526.414258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.414258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.765767 (E_RNA) where: Base-Base interactions energy: -376.063 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.653 local terms energy: -157.050214 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -46.375 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -520.853277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.853277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.119520 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -168.357 Base-Backbone interact. energy: 1.030 local terms energy: -155.744289 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -503.285116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.285116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360901 (E_RNA) where: Base-Base interactions energy: -353.163 where: short stacking energy: -160.557 Base-Backbone interact. energy: 0.113 local terms energy: -156.310638 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -52.161 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -471.040534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.040534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.489404 (E_RNA) where: Base-Base interactions energy: -336.992 where: short stacking energy: -149.029 Base-Backbone interact. energy: -1.073 local terms energy: -137.424205 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.585 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -470.008665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.008665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.549596 (E_RNA) where: Base-Base interactions energy: -325.769 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.420 local terms energy: -148.359663 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -428.248247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.248247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.719509 (E_RNA) where: Base-Base interactions energy: -304.551 where: short stacking energy: -134.249 Base-Backbone interact. energy: -1.265 local terms energy: -124.903654 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -411.353196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.353196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.503695 (E_RNA) where: Base-Base interactions energy: -297.953 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.184 local terms energy: -115.366756 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -0.580 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -386.833252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.833252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.394453 (E_RNA) where: Base-Base interactions energy: -266.776 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.487 local terms energy: -120.130559 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -325.621113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.621113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.234495 (E_RNA) where: Base-Base interactions energy: -240.507 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.829 local terms energy: -89.898883 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -7.101 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: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -546.392761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.911500 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -159.183 Base-Backbone interact. energy: -1.469 local terms energy: -170.997616 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -45.076 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: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -527.764333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.764333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.539862 (E_RNA) where: Base-Base interactions energy: -378.460 where: short stacking energy: -154.244 Base-Backbone interact. energy: 0.863 local terms energy: -155.942249 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -521.785925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632002 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.009 local terms energy: -160.705726 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 5.846 (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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -506.100037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.100037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.759514 (E_RNA) where: Base-Base interactions energy: -361.376 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.090 local terms energy: -151.293177 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.969 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -472.572180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.572180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.262903 (E_RNA) where: Base-Base interactions energy: -324.831 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.056 local terms energy: -152.375873 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -44.064 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -487.257188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.521608 (E_RNA) where: Base-Base interactions energy: -347.224 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.759 local terms energy: -143.539132 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -45.365 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: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -426.562932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.562932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.234768 (E_RNA) where: Base-Base interactions energy: -297.303 where: short stacking energy: -123.719 Base-Backbone interact. energy: -0.481 local terms energy: -130.450907 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -32.815 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: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -423.008865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.008865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.593906 (E_RNA) where: Base-Base interactions energy: -293.442 where: short stacking energy: -135.576 Base-Backbone interact. energy: -1.207 local terms energy: -130.945179 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -343.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.471373 (E_RNA) where: Base-Base interactions energy: -226.628 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.481 local terms energy: -125.361944 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -374.082591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.082591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.206394 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -95.025 Base-Backbone interact. energy: -0.031 local terms energy: -113.868169 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -542.736176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.736176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.425788 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.821 local terms energy: -146.042475 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -538.291779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.291779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.490157 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.266 local terms energy: -155.807317 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -525.401300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.401300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.563169 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.133 local terms energy: -152.256375 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -511.863827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.863827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904714 (E_RNA) where: Base-Base interactions energy: -353.413 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.244 local terms energy: -164.247363 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -52.532 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -480.838623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.838623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.469384 (E_RNA) where: Base-Base interactions energy: -331.762 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.002 local terms energy: -155.705231 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -41.890 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: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -464.387779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.387779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.323105 (E_RNA) where: Base-Base interactions energy: -318.157 where: short stacking energy: -135.184 Base-Backbone interact. energy: -0.350 local terms energy: -149.816624 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -426.778967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.778967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.865313 (E_RNA) where: Base-Base interactions energy: -294.697 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.582 local terms energy: -133.586516 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -401.224533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.224533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.373506 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.726 local terms energy: -132.482303 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -339.101893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.101893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.096853 (E_RNA) where: Base-Base interactions energy: -232.463 where: short stacking energy: -89.191 Base-Backbone interact. energy: -0.842 local terms energy: -108.791970 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -11.625 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: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -356.952520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.952520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.803998 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -91.748 Base-Backbone interact. energy: -0.199 local terms energy: -116.102105 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -17.946 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -545.714037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.714037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110144 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.116 local terms energy: -171.600459 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -534.094213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702223 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.533 local terms energy: -156.986286 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.455 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: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -511.698615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.879373 (E_RNA) where: Base-Base interactions energy: -358.679 where: short stacking energy: -156.073 Base-Backbone interact. energy: 0.565 local terms energy: -158.766062 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -501.971349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.971349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.094531 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.086 local terms energy: -153.658349 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -44.497 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -462.136533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.136533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.394451 (E_RNA) where: Base-Base interactions energy: -318.825 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.593 local terms energy: -149.976433 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -42.674 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: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -470.969520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.969520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.936741 (E_RNA) where: Base-Base interactions energy: -331.621 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.544 local terms energy: -143.771818 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -39.135 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -413.670008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.670008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.278378 (E_RNA) where: Base-Base interactions energy: -281.689 where: short stacking energy: -130.387 Base-Backbone interact. energy: -0.836 local terms energy: -133.753695 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 2.608 (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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -407.327089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.327089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.983489 (E_RNA) where: Base-Base interactions energy: -282.425 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.596 local terms energy: -127.961718 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -30.783 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: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -383.456780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.456780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.355652 (E_RNA) where: Base-Base interactions energy: -271.746 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.107 local terms energy: -113.503152 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -349.398370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.398370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427944 (E_RNA) where: Base-Base interactions energy: -247.138 where: short stacking energy: -93.105 Base-Backbone interact. energy: -0.356 local terms energy: -103.933931 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -17.863 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -537.615443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.819903 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.144 local terms energy: -165.933192 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -535.826825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.100197 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.431 local terms energy: -162.527464 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -503.369134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.369134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.184508 (E_RNA) where: Base-Base interactions energy: -355.517 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.364 local terms energy: -151.304337 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -494.272941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.272941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.537949 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.944 local terms energy: -154.098992 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -466.103288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.103288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.916312 (E_RNA) where: Base-Base interactions energy: -336.014 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.308 local terms energy: -136.594642 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.695 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: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -461.759537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.759537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.969610 (E_RNA) where: Base-Base interactions energy: -315.704 where: short stacking energy: -140.565 Base-Backbone interact. energy: -1.072 local terms energy: -153.193261 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -405.796290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.796290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.338662 (E_RNA) where: Base-Base interactions energy: -276.837 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.150 local terms energy: -129.351499 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -438.535800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.535800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.745970 (E_RNA) where: Base-Base interactions energy: -313.776 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.029 local terms energy: -130.941108 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -41.391 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -390.946162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.946162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.131651 (E_RNA) where: Base-Base interactions energy: -272.380 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.385 local terms energy: -121.366397 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -24.321 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -335.897588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.897588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.546535 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -90.004 Base-Backbone interact. energy: -0.251 local terms energy: -108.067180 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -536.067276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.540304 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.339 local terms energy: -161.289596 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -39.978 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -534.550118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.809747 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.238 local terms energy: -154.492472 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -506.390661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.390661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096823 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.002 local terms energy: -158.831674 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -46.955 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -489.636096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.636096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.920081 (E_RNA) where: Base-Base interactions energy: -339.904 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.099 local terms energy: -155.916871 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -469.351264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.351264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.696367 (E_RNA) where: Base-Base interactions energy: -331.102 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.505 local terms energy: -145.090017 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -41.732 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -452.356239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.468144 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -137.441 Base-Backbone interact. energy: -1.103 local terms energy: -137.954167 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -464.928358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.928358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.609404 (E_RNA) where: Base-Base interactions energy: -330.986 where: short stacking energy: -141.676 Base-Backbone interact. energy: -0.008 local terms energy: -139.615323 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -423.152085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.152085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.971186 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -126.763 Base-Backbone interact. energy: 0.404 local terms energy: -131.384970 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -344.539020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.539020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.175867 (E_RNA) where: Base-Base interactions energy: -240.834 where: short stacking energy: -97.669 Base-Backbone interact. energy: 0.426 local terms energy: -106.768419 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -341.647659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.647659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.053933 (E_RNA) where: Base-Base interactions energy: -238.868 where: short stacking energy: -99.627 Base-Backbone interact. energy: 0.341 local terms energy: -105.526175 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -542.567618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.567618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199130 (E_RNA) where: Base-Base interactions energy: -378.004 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.140 local terms energy: -171.055840 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -521.539536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.539536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.341943 (E_RNA) where: Base-Base interactions energy: -371.701 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.065 local terms energy: -156.575270 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -517.641231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.641231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.214813 (E_RNA) where: Base-Base interactions energy: -367.966 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.071 local terms energy: -155.177280 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -50.042 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -465.849885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.849885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.572534 (E_RNA) where: Base-Base interactions energy: -331.383 where: short stacking energy: -146.962 Base-Backbone interact. energy: -0.023 local terms energy: -142.166801 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -483.485085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.485085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.269642 (E_RNA) where: Base-Base interactions energy: -346.069 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.818 local terms energy: -142.382393 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -39.912 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -461.352284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.352284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.046618 (E_RNA) where: Base-Base interactions energy: -315.747 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.161 local terms energy: -155.138941 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 9.694 (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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -465.965421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.965421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.440760 (E_RNA) where: Base-Base interactions energy: -328.697 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.356 local terms energy: -142.387617 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -37.468 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -392.178019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.178019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.948459 (E_RNA) where: Base-Base interactions energy: -273.726 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.139 local terms energy: -121.084202 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -400.556063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.556063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.553538 (E_RNA) where: Base-Base interactions energy: -279.128 where: short stacking energy: -124.198 Base-Backbone interact. energy: 0.089 local terms energy: -123.515110 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -334.764537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.764537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.795223 (E_RNA) where: Base-Base interactions energy: -236.500 where: short stacking energy: -93.130 Base-Backbone interact. energy: 1.103 local terms energy: -104.398064 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 5.031 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -537.178757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.178757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491389 (E_RNA) where: Base-Base interactions energy: -391.286 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.161 local terms energy: -153.044648 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -524.993173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.993173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.851290 (E_RNA) where: Base-Base interactions energy: -372.215 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.162 local terms energy: -156.473976 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -529.081557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.081557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.949896 (E_RNA) where: Base-Base interactions energy: -374.621 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.044 local terms energy: -161.285077 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -44.840 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: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -479.304576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.304576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.558306 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.134 local terms energy: -140.796735 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -472.437661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.437661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.899867 (E_RNA) where: Base-Base interactions energy: -327.557 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.783 local terms energy: -150.559838 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -41.402 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: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -479.381065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.381065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.006352 (E_RNA) where: Base-Base interactions energy: -335.243 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.204 local terms energy: -152.558936 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -416.502856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.502856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.047246 (E_RNA) where: Base-Base interactions energy: -274.284 where: short stacking energy: -109.531 Base-Backbone interact. energy: -1.087 local terms energy: -141.676878 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -445.416674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.416674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.376167 (E_RNA) where: Base-Base interactions energy: -309.654 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.930 local terms energy: -140.792061 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -394.987731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.987731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.472524 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.190 local terms energy: -133.632459 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -32.270 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -342.507329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.570606 (E_RNA) where: Base-Base interactions energy: -234.542 where: short stacking energy: -107.612 Base-Backbone interact. energy: -0.525 local terms energy: -110.503726 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -541.943662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.888704 (E_RNA) where: Base-Base interactions energy: -386.533 where: short stacking energy: -155.631 Base-Backbone interact. energy: 0.639 local terms energy: -161.994798 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -46.331 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -532.058375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.551882 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -154.822 Base-Backbone interact. energy: 0.338 local terms energy: -154.677071 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -527.092536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.092536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.438808 (E_RNA) where: Base-Base interactions energy: -367.436 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.178 local terms energy: -163.824685 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -482.270953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857554 (E_RNA) where: Base-Base interactions energy: -343.689 where: short stacking energy: -146.962 Base-Backbone interact. energy: -0.140 local terms energy: -144.028398 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -482.790188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.790188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.161107 (E_RNA) where: Base-Base interactions energy: -347.501 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.087 local terms energy: -139.572670 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -471.878771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.878771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051779 (E_RNA) where: Base-Base interactions energy: -314.594 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.074 local terms energy: -162.383601 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -420.687259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.687259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.907320 (E_RNA) where: Base-Base interactions energy: -291.246 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.274 local terms energy: -131.386882 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -451.461409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.461409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.797725 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.838 local terms energy: -128.572708 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -390.677884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.017161 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.988 local terms energy: -117.771833 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 1.339 (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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -355.562291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.562291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.933948 (E_RNA) where: Base-Base interactions energy: -240.458 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.877 local terms energy: -116.599225 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -540.887323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212456 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.247 local terms energy: -166.021360 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -47.148 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -517.688462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.688462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.846533 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -166.498 Base-Backbone interact. energy: -1.954 local terms energy: -163.831774 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -506.827445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.827445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.817334 (E_RNA) where: Base-Base interactions energy: -354.947 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.099 local terms energy: -156.772139 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.852 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -500.636108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.636108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.989389 (E_RNA) where: Base-Base interactions energy: -339.744 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.245 local terms energy: -166.000167 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -480.469162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.469162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.022854 (E_RNA) where: Base-Base interactions energy: -339.734 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.129 local terms energy: -145.159123 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -469.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.839245 (E_RNA) where: Base-Base interactions energy: -330.916 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.221 local terms energy: -144.701953 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -36.221 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -459.227796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.227796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.756407 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.366 local terms energy: -129.250021 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -436.081615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.081615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.650517 (E_RNA) where: Base-Base interactions energy: -316.375 where: short stacking energy: -134.898 Base-Backbone interact. energy: 1.170 local terms energy: -122.445332 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -36.288 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -328.726528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.726528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.899797 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -83.537 Base-Backbone interact. energy: -1.787 local terms energy: -101.710078 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -363.961876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.961876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.181311 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -103.571 Base-Backbone interact. energy: -0.516 local terms energy: -115.771533 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -539.138264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.138264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.647176 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.398 local terms energy: -160.080255 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -522.609733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.609733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.605089 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.130 local terms energy: -163.127089 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -45.289 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -509.583643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.583643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.257509 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.097 local terms energy: -156.930181 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -494.846991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.846991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929229 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.005 local terms energy: -151.469792 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -50.898 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -472.683098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.882052 (E_RNA) where: Base-Base interactions energy: -334.990 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.218 local terms energy: -144.673636 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -44.049 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -482.937811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.937811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.084751 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -157.834 Base-Backbone interact. energy: 2.312 local terms energy: -134.992882 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -45.617 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -445.286021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.286021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.006247 (E_RNA) where: Base-Base interactions energy: -317.302 where: short stacking energy: -138.400 Base-Backbone interact. energy: 1.330 local terms energy: -136.034844 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -422.795105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.393916 (E_RNA) where: Base-Base interactions energy: -292.265 where: short stacking energy: -120.107 Base-Backbone interact. energy: 1.254 local terms energy: -132.383542 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -320.954184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.954184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.554776 (E_RNA) where: Base-Base interactions energy: -208.707 where: short stacking energy: -86.323 Base-Backbone interact. energy: 0.330 local terms energy: -119.177744 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -354.231504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.231504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.608467 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.313 local terms energy: -114.188271 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -27.330 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: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -538.779064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.779064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.381994 (E_RNA) where: Base-Base interactions energy: -381.746 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.184 local terms energy: -163.451482 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.967 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -536.681519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.352320 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.248 local terms energy: -162.528601 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 5.671 (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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -515.556894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882591 (E_RNA) where: Base-Base interactions energy: -372.963 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.112 local terms energy: -148.807695 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -42.115 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -511.558429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.558429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.589214 (E_RNA) where: Base-Base interactions energy: -370.677 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.023 local terms energy: -147.889029 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -496.584381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.584381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.290662 (E_RNA) where: Base-Base interactions energy: -338.350 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.467 local terms energy: -164.474449 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -456.887847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.937195 (E_RNA) where: Base-Base interactions energy: -330.908 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.791 local terms energy: -130.238091 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -38.428 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -437.110426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.110426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.474116 (E_RNA) where: Base-Base interactions energy: -298.188 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.016 local terms energy: -142.270001 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -405.935722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.935722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.740176 (E_RNA) where: Base-Base interactions energy: -279.685 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.656 local terms energy: -130.399766 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -378.408223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.408223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.755566 (E_RNA) where: Base-Base interactions energy: -270.343 where: short stacking energy: -108.960 Base-Backbone interact. energy: -1.382 local terms energy: -113.030043 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -22.820 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -353.599350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.599350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.578731 (E_RNA) where: Base-Base interactions energy: -221.602 where: short stacking energy: -93.980 Base-Backbone interact. energy: -0.627 local terms energy: -134.349480 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -537.914046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829170 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.149 local terms energy: -160.200941 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -519.699498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.699498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.325216 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.992 local terms energy: -154.917145 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -45.297 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -519.860068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.860068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.975819 (E_RNA) where: Base-Base interactions energy: -359.270 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.290 local terms energy: -167.415837 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.242 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: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -514.950503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.950503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.501531 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.617 local terms energy: -153.548982 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -466.221311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.221311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.966822 (E_RNA) where: Base-Base interactions energy: -327.075 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.146 local terms energy: -145.745586 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -468.354521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.354521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.895205 (E_RNA) where: Base-Base interactions energy: -325.075 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.046 local terms energy: -148.774089 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -41.433 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -450.574913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.574913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.566544 (E_RNA) where: Base-Base interactions energy: -312.511 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.184 local terms energy: -143.871433 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -413.043660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.043660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.194178 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.618 local terms energy: -124.362650 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -360.425572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.425572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.968351 (E_RNA) where: Base-Base interactions energy: -239.757 where: short stacking energy: -98.160 Base-Backbone interact. energy: -0.650 local terms energy: -122.561399 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -346.919978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.919978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.636056 (E_RNA) where: Base-Base interactions energy: -241.596 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.405 local terms energy: -106.634539 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -19.007 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -539.059131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.059131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455258 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.103 local terms energy: -157.902351 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -523.441653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.928198 (E_RNA) where: Base-Base interactions energy: -363.350 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.100 local terms energy: -167.477920 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -530.684941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.684941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201147 (E_RNA) where: Base-Base interactions energy: -378.045 where: short stacking energy: -162.405 Base-Backbone interact. energy: -1.042 local terms energy: -156.114763 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -508.232766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.726260 (E_RNA) where: Base-Base interactions energy: -353.959 where: short stacking energy: -148.578 Base-Backbone interact. energy: -1.182 local terms energy: -156.584867 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -42.275 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -503.374199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.374199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.037555 (E_RNA) where: Base-Base interactions energy: -357.599 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.017 local terms energy: -151.421914 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.977 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -437.894032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.894032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.011024 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.588 local terms energy: -123.191649 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -435.646413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.646413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.110811 (E_RNA) where: Base-Base interactions energy: -303.158 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.860 local terms energy: -139.092723 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -437.641285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.641285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829361 (E_RNA) where: Base-Base interactions energy: -307.949 where: short stacking energy: -132.374 Base-Backbone interact. energy: -0.594 local terms energy: -137.285916 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -356.150155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.150155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.821599 (E_RNA) where: Base-Base interactions energy: -247.750 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.428 local terms energy: -108.643519 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -362.420177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.420177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.811605 (E_RNA) where: Base-Base interactions energy: -244.290 where: short stacking energy: -102.224 Base-Backbone interact. energy: 0.776 local terms energy: -123.296955 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -30.927 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: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -542.713907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740116 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.385 local terms energy: -165.141300 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -44.056 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: 57 Temperature: 0.950000 Total energy: -530.821281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.712714 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.842 local terms energy: -161.475972 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -46.605 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -505.553143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.553143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443552 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.371 local terms energy: -155.275700 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -494.350655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.350655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.266974 (E_RNA) where: Base-Base interactions energy: -342.838 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.241 local terms energy: -157.187027 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -493.494455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.494455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582670 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.154 local terms energy: -144.602705 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -43.229 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -457.204727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.204727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.060117 (E_RNA) where: Base-Base interactions energy: -321.102 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.012 local terms energy: -143.946665 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -436.762428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.762428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.291103 (E_RNA) where: Base-Base interactions energy: -306.556 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.174 local terms energy: -137.561072 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -450.877082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.877082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703411 (E_RNA) where: Base-Base interactions energy: -323.494 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.365 local terms energy: -133.844345 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -356.480771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.480771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.425040 (E_RNA) where: Base-Base interactions energy: -248.023 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.753 local terms energy: -109.649415 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -367.495146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.495146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425010 (E_RNA) where: Base-Base interactions energy: -260.797 where: short stacking energy: -101.364 Base-Backbone interact. energy: 0.228 local terms energy: -109.855534 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -550.481464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.451656 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.513 local terms energy: -171.676848 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -540.963228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.611606 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.136 local terms energy: -158.958060 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -43.984 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -522.783409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.783409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.050111 (E_RNA) where: Base-Base interactions energy: -377.412 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.804 local terms energy: -151.833371 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -45.253 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -485.725337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.725337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.581395 (E_RNA) where: Base-Base interactions energy: -350.230 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.087 local terms energy: -142.265263 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -485.044212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.044212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.523659 (E_RNA) where: Base-Base interactions energy: -344.894 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.275 local terms energy: -147.354823 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -40.114 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -444.934817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.934817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.680251 (E_RNA) where: Base-Base interactions energy: -323.636 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.157 local terms energy: -125.886833 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -446.086688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.086688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.021882 (E_RNA) where: Base-Base interactions energy: -324.295 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.387 local terms energy: -129.339826 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -433.695835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.695835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.660160 (E_RNA) where: Base-Base interactions energy: -308.967 where: short stacking energy: -123.805 Base-Backbone interact. energy: 2.240 local terms energy: -133.933437 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -358.808859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.808859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761875 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -103.833 Base-Backbone interact. energy: -2.123 local terms energy: -113.414948 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -326.040913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.040913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.494715 (E_RNA) where: Base-Base interactions energy: -236.485 where: short stacking energy: -93.085 Base-Backbone interact. energy: 0.743 local terms energy: -91.752228 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 1.454 (S_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: 59 Temperature: 0.900000 Total energy: -542.611053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647316 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.062 local terms energy: -164.516860 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -533.348189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.348189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.741410 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.003 local terms energy: -157.202431 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -45.774 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -521.903045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.769137 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.359 local terms energy: -158.134689 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -507.040405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.040405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.948291 (E_RNA) where: Base-Base interactions energy: -360.483 where: short stacking energy: -157.840 Base-Backbone interact. energy: 0.404 local terms energy: -153.869222 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -513.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.719930 (E_RNA) where: Base-Base interactions energy: -369.796 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.997 local terms energy: -147.926272 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -460.553575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.553575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.367659 (E_RNA) where: Base-Base interactions energy: -318.113 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.034 local terms energy: -147.220470 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -441.922552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.922552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.259710 (E_RNA) where: Base-Base interactions energy: -315.253 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.388 local terms energy: -130.618195 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -37.629 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -417.884445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.884445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.426165 (E_RNA) where: Base-Base interactions energy: -289.738 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.537 local terms energy: -130.151338 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -33.698 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -363.848885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.848885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688333 (E_RNA) where: Base-Base interactions energy: -247.672 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.512 local terms energy: -116.503410 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -318.107826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.107826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721113 (E_RNA) where: Base-Base interactions energy: -222.468 where: short stacking energy: -95.194 Base-Backbone interact. energy: -0.404 local terms energy: -100.849106 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -11.507 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -540.825570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.209975 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.632 local terms energy: -162.609370 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -46.974 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -531.226616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.226616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.424174 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.854 local terms energy: -158.847395 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -44.304 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -514.058668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.058668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.991206 (E_RNA) where: Base-Base interactions energy: -360.328 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.003 local terms energy: -158.659857 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -491.558726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.558726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.267927 (E_RNA) where: Base-Base interactions energy: -335.330 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.097 local terms energy: -161.840864 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -488.148484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.148484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.356392 (E_RNA) where: Base-Base interactions energy: -348.644 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.748 local terms energy: -146.964389 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.581 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -487.144662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.144662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315193 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.964 local terms energy: -143.400428 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -462.315196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.315196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.737588 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -135.124 Base-Backbone interact. energy: -1.256 local terms energy: -135.901918 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -39.396 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -377.546951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.546951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.126755 (E_RNA) where: Base-Base interactions energy: -253.120 where: short stacking energy: -107.532 Base-Backbone interact. energy: 0.749 local terms energy: -127.756531 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -383.560739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285191 (E_RNA) where: Base-Base interactions energy: -274.163 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.012 local terms energy: -112.109431 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 2.724 (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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -303.326653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.326653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.391561 (E_RNA) where: Base-Base interactions energy: -198.946 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.179 local terms energy: -111.266002 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -539.607472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832385 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.671 local terms energy: -163.667485 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -539.546383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.546383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.289410 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.171 local terms energy: -166.528978 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.842 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -508.878762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.605138 (E_RNA) where: Base-Base interactions energy: -343.068 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.263 local terms energy: -170.274149 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -496.882618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.882618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.576196 (E_RNA) where: Base-Base interactions energy: -343.370 where: short stacking energy: -153.446 Base-Backbone interact. energy: 0.096 local terms energy: -157.302515 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -499.164899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.405105 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.295 local terms energy: -150.575565 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -47.609 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -456.908925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.908925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.924385 (E_RNA) where: Base-Base interactions energy: -335.429 where: short stacking energy: -139.066 Base-Backbone interact. energy: 0.474 local terms energy: -129.968917 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -465.310224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.310224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.588692 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -140.761 Base-Backbone interact. energy: 1.570 local terms energy: -141.131835 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -398.539806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.539806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.288009 (E_RNA) where: Base-Base interactions energy: -270.074 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.609 local terms energy: -129.605288 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -418.190217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.190217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.787562 (E_RNA) where: Base-Base interactions energy: -283.528 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.403 local terms energy: -136.856393 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.597 (S_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: 61 Temperature: 1.350000 Total energy: -339.200525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.200525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.126112 (E_RNA) where: Base-Base interactions energy: -243.141 where: short stacking energy: -97.415 Base-Backbone interact. energy: 1.301 local terms energy: -105.285986 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -546.942346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.942346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066267 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.215 local terms energy: -161.473905 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -533.292269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.881423 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.135 local terms energy: -153.951119 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -506.086701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.086701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213813 (E_RNA) where: Base-Base interactions energy: -360.450 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.014 local terms energy: -148.749543 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -49.130 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: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -491.397631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.397631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.552193 (E_RNA) where: Base-Base interactions energy: -341.814 where: short stacking energy: -151.662 Base-Backbone interact. energy: 0.213 local terms energy: -151.951056 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -464.550093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.550093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.741975 (E_RNA) where: Base-Base interactions energy: -313.836 where: short stacking energy: -135.860 Base-Backbone interact. energy: -0.103 local terms energy: -155.802879 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -461.093353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.093353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.755506 (E_RNA) where: Base-Base interactions energy: -324.817 where: short stacking energy: -135.088 Base-Backbone interact. energy: -0.070 local terms energy: -141.868907 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -426.887345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.887345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.367808 (E_RNA) where: Base-Base interactions energy: -300.579 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.768 local terms energy: -134.019955 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -435.126287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.126287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.286810 (E_RNA) where: Base-Base interactions energy: -291.537 where: short stacking energy: -124.543 Base-Backbone interact. energy: -0.345 local terms energy: -147.405223 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -34.483 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -412.743244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.743244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.317147 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -121.531 Base-Backbone interact. energy: -0.570 local terms energy: -124.811873 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 2.574 (S_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: 62 Temperature: 1.350000 Total energy: -347.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.561306 (E_RNA) where: Base-Base interactions energy: -238.229 where: short stacking energy: -97.661 Base-Backbone interact. energy: 0.240 local terms energy: -113.572853 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -23.953 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -540.580900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.580900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478370 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.176 local terms energy: -163.564245 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -523.023376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.444210 (E_RNA) where: Base-Base interactions energy: -373.919 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.105 local terms energy: -156.420526 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -48.674 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -529.757475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.587440 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.339 local terms energy: -160.278385 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -479.658107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.658107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.170426 (E_RNA) where: Base-Base interactions energy: -342.372 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.235 local terms energy: -140.563304 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -476.154050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.060682 (E_RNA) where: Base-Base interactions energy: -324.515 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.133 local terms energy: -158.412356 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -46.676 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -451.885606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.885606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.056873 (E_RNA) where: Base-Base interactions energy: -314.976 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.993 local terms energy: -143.087809 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.515 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: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -454.946003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.946003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.346613 (E_RNA) where: Base-Base interactions energy: -319.740 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.137 local terms energy: -142.469200 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -42.009 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -405.905061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.905061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.926406 (E_RNA) where: Base-Base interactions energy: -290.230 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.921 local terms energy: -116.774847 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -445.004348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.004348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.823913 (E_RNA) where: Base-Base interactions energy: -317.181 where: short stacking energy: -127.210 Base-Backbone interact. energy: -0.329 local terms energy: -132.314280 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -351.123624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.123624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.266635 (E_RNA) where: Base-Base interactions energy: -248.612 where: short stacking energy: -86.508 Base-Backbone interact. energy: 0.124 local terms energy: -106.779529 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 4.143 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -537.307892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529825 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.066 local terms energy: -163.234060 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -530.567664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.567664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.129716 (E_RNA) where: Base-Base interactions energy: -367.876 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.044 local terms energy: -167.210322 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -47.606 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -487.779334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.779334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.156057 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.320 local terms energy: -150.098308 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -502.829883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.829883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.456051 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.062 local terms energy: -153.563541 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -47.454 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -513.459892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.459892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.095668 (E_RNA) where: Base-Base interactions energy: -371.129 where: short stacking energy: -154.104 Base-Backbone interact. energy: 0.001 local terms energy: -148.967579 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -483.541815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.245630 (E_RNA) where: Base-Base interactions energy: -335.481 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.191 local terms energy: -151.573614 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -454.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.394672 (E_RNA) where: Base-Base interactions energy: -318.501 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.079 local terms energy: -141.814784 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -393.655945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.655945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.227850 (E_RNA) where: Base-Base interactions energy: -301.275 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.418 local terms energy: -97.535066 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -26.810 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -431.895226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.895226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.430286 (E_RNA) where: Base-Base interactions energy: -314.607 where: short stacking energy: -131.111 Base-Backbone interact. energy: 0.059 local terms energy: -120.882801 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.727 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -352.151432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.151432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.541218 (E_RNA) where: Base-Base interactions energy: -249.908 where: short stacking energy: -91.006 Base-Backbone interact. energy: 1.061 local terms energy: -108.695016 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -19.006 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: 65 Temperature: 0.900000 Total energy: -536.536864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372903 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -146.225 Base-Backbone interact. energy: -1.055 local terms energy: -171.658226 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -514.504778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.983443 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.411 local terms energy: -162.515145 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 4.479 (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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -499.357430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.357430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.594560 (E_RNA) where: Base-Base interactions energy: -355.554 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.061 local terms energy: -150.979615 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -495.288388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.288388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246790 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -142.592 Base-Backbone interact. energy: -0.960 local terms energy: -139.840462 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -499.877978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.877978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.604247 (E_RNA) where: Base-Base interactions energy: -368.529 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.074 local terms energy: -137.001754 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -43.980 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -456.335431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.335431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.550533 (E_RNA) where: Base-Base interactions energy: -332.006 where: short stacking energy: -141.372 Base-Backbone interact. energy: 2.119 local terms energy: -130.663635 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -449.580960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.580960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.401798 (E_RNA) where: Base-Base interactions energy: -318.724 where: short stacking energy: -135.240 Base-Backbone interact. energy: -0.461 local terms energy: -137.217299 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -402.850059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.850059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.880106 (E_RNA) where: Base-Base interactions energy: -282.108 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.199 local terms energy: -124.573248 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -361.465648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.465648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.252463 (E_RNA) where: Base-Base interactions energy: -244.066 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.806 local terms energy: -119.380339 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -362.926041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.693871 (E_RNA) where: Base-Base interactions energy: -240.576 where: short stacking energy: -99.810 Base-Backbone interact. energy: -1.450 local terms energy: -125.667740 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -539.179337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.179337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410748 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.722 local terms energy: -158.695700 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -47.173 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -534.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.839539 (E_RNA) where: Base-Base interactions energy: -372.794 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.191 local terms energy: -164.854388 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -497.673950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.673950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.802827 (E_RNA) where: Base-Base interactions energy: -353.766 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.330 local terms energy: -150.707186 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -507.605142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.605142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.349798 (E_RNA) where: Base-Base interactions energy: -347.420 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.151 local terms energy: -163.779550 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -45.299 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: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -503.269667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.269667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.359271 (E_RNA) where: Base-Base interactions energy: -356.230 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.025 local terms energy: -152.103857 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -50.056 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: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -481.534608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.534608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981045 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.312 local terms energy: -146.562558 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -463.798543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.798543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.433635 (E_RNA) where: Base-Base interactions energy: -326.472 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.393 local terms energy: -145.568269 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -440.655028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.655028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.137092 (E_RNA) where: Base-Base interactions energy: -316.533 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.094 local terms energy: -131.510163 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -369.777700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.777700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.980195 (E_RNA) where: Base-Base interactions energy: -259.038 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.439 local terms energy: -117.503052 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -20.136 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: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -344.597773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.934360 (E_RNA) where: Base-Base interactions energy: -227.999 where: short stacking energy: -91.384 Base-Backbone interact. energy: -0.687 local terms energy: -119.247539 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -547.763245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.629903 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.161 local terms energy: -160.579762 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -545.141540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.141540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.115795 (E_RNA) where: Base-Base interactions energy: -383.734 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.723 local terms energy: -166.658740 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -498.531517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761751 (E_RNA) where: Base-Base interactions energy: -341.802 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.364 local terms energy: -161.596009 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -45.871 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -499.841609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.841609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.612964 (E_RNA) where: Base-Base interactions energy: -350.502 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.061 local terms energy: -153.050585 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -41.651 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -495.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174760 (E_RNA) where: Base-Base interactions energy: -341.711 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.217 local terms energy: -159.246552 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -45.687 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -460.406157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.406157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.842524 (E_RNA) where: Base-Base interactions energy: -329.152 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.293 local terms energy: -137.397694 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -466.992421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.992421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678950 (E_RNA) where: Base-Base interactions energy: -317.702 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.437 local terms energy: -154.539838 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -47.918 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -450.866802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.866802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.416610 (E_RNA) where: Base-Base interactions energy: -307.657 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.111 local terms energy: -149.648892 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -43.153 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -361.457730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.457730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.925716 (E_RNA) where: Base-Base interactions energy: -258.032 where: short stacking energy: -107.416 Base-Backbone interact. energy: 0.837 local terms energy: -105.731059 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 1.468 (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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -383.030280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.030280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.521629 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.706 local terms energy: -126.735450 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -539.940585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.940585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479983 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.125 local terms energy: -166.206967 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -46.936 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -527.107527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.346403 (E_RNA) where: Base-Base interactions energy: -370.988 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.123 local terms energy: -162.235038 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -514.717666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.232712 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.008 local terms energy: -157.001030 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -495.216594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.216594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391435 (E_RNA) where: Base-Base interactions energy: -343.386 where: short stacking energy: -149.504 Base-Backbone interact. energy: -1.154 local terms energy: -157.850614 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -474.678682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.678682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.345317 (E_RNA) where: Base-Base interactions energy: -332.969 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.174 local terms energy: -147.201787 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -39.029 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -479.565958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.565958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204939 (E_RNA) where: Base-Base interactions energy: -336.757 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.025 local terms energy: -147.422866 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -456.834218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.834218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.102704 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -138.704 Base-Backbone interact. energy: -2.148 local terms energy: -140.015371 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -414.715013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.715013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.717913 (E_RNA) where: Base-Base interactions energy: -295.456 where: short stacking energy: -115.267 Base-Backbone interact. energy: 5.270 local terms energy: -127.532216 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -399.211512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.211512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.785847 (E_RNA) where: Base-Base interactions energy: -283.724 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.581 local terms energy: -116.480386 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 1.574 (S_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: 68 Temperature: 1.350000 Total energy: -374.314253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.314253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.255972 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -109.139 Base-Backbone interact. energy: -1.700 local terms energy: -125.622706 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -533.983911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.983911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396930 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.160 local terms energy: -162.930841 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.316 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -518.083460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.439303 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.432 local terms energy: -157.944943 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.109 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -526.716605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.716605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.889262 (E_RNA) where: Base-Base interactions energy: -371.422 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.477 local terms energy: -157.990658 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 3.173 (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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -504.924234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.924234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.164322 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.016 local terms energy: -147.914861 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -492.860781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.860781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.124883 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.624 local terms energy: -141.876868 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -45.430 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -468.645933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.645933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.783454 (E_RNA) where: Base-Base interactions energy: -336.754 where: short stacking energy: -148.668 Base-Backbone interact. energy: -0.123 local terms energy: -137.905859 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -444.017369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.017369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.259914 (E_RNA) where: Base-Base interactions energy: -322.044 where: short stacking energy: -132.442 Base-Backbone interact. energy: 0.399 local terms energy: -126.615081 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -31.283 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -429.928930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.928930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.552592 (E_RNA) where: Base-Base interactions energy: -303.823 where: short stacking energy: -135.821 Base-Backbone interact. energy: -1.490 local terms energy: -127.239566 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -29.568 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -385.104835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.577840 (E_RNA) where: Base-Base interactions energy: -267.329 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.223 local terms energy: -119.025627 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -29.581 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -365.025313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.025313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.654278 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -98.967 Base-Backbone interact. energy: -0.754 local terms energy: -128.875040 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -24.217 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -541.533238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584885 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.918 local terms energy: -165.985383 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.646 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -514.860176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.499342 (E_RNA) where: Base-Base interactions energy: -359.329 where: short stacking energy: -146.281 Base-Backbone interact. energy: 0.477 local terms energy: -161.647338 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -520.162412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.162412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621180 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -148.574 Base-Backbone interact. energy: 0.974 local terms energy: -153.154961 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -43.759 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -514.988966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415075 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.014 local terms energy: -154.710794 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -43.257 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: 70 Temperature: 1.100000 Total energy: -499.123030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.114123 (E_RNA) where: Base-Base interactions energy: -352.534 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.080 local terms energy: -153.500471 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -451.273598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.273598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.634842 (E_RNA) where: Base-Base interactions energy: -329.979 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.717 local terms energy: -126.939479 where: bonds (distance) C4'-P energy: -6.493 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -37.752 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -436.305296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.305296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.438442 (E_RNA) where: Base-Base interactions energy: -314.225 where: short stacking energy: -123.045 Base-Backbone interact. energy: 0.467 local terms energy: -128.680751 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -31.820 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -441.464289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.464289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.839060 (E_RNA) where: Base-Base interactions energy: -302.866 where: short stacking energy: -124.101 Base-Backbone interact. energy: -0.348 local terms energy: -145.624551 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -380.948424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.948424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005027 (E_RNA) where: Base-Base interactions energy: -267.910 where: short stacking energy: -99.871 Base-Backbone interact. energy: -1.443 local terms energy: -117.651865 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -421.125800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.125800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.381019 (E_RNA) where: Base-Base interactions energy: -294.495 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.181 local terms energy: -132.705365 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -37.920 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: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -546.859286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.859286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100502 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.457 local terms energy: -169.200369 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.906 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -529.146424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653483 (E_RNA) where: Base-Base interactions energy: -381.700 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.179 local terms energy: -153.774177 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -521.196410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.625132 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.776 local terms energy: -162.501127 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -504.263815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.263815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.597699 (E_RNA) where: Base-Base interactions energy: -351.613 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.021 local terms energy: -158.963398 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -44.082 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -494.023846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.023846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491994 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.012 local terms energy: -145.149543 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -42.177 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -460.282203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.282203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.461092 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -135.760 Base-Backbone interact. energy: 0.584 local terms energy: -137.543742 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -36.703 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -442.609088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.609088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.326816 (E_RNA) where: Base-Base interactions energy: -312.275 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.917 local terms energy: -135.134188 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -34.112 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -454.941610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.941610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.394130 (E_RNA) where: Base-Base interactions energy: -319.417 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.933 local terms energy: -142.044262 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -40.768 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: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -405.181842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.181842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.289401 (E_RNA) where: Base-Base interactions energy: -265.624 where: short stacking energy: -113.975 Base-Backbone interact. energy: 0.363 local terms energy: -142.027581 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -398.804372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.804372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.704668 (E_RNA) where: Base-Base interactions energy: -276.066 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.058 local terms energy: -130.580285 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -534.102007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.102007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508887 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.815 local terms energy: -154.792670 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -538.345649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.345649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951109 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.101 local terms energy: -154.190056 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -46.020 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: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -510.371355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.371355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.655088 (E_RNA) where: Base-Base interactions energy: -358.512 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.521 local terms energy: -156.622172 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -483.428022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.428022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.199508 (E_RNA) where: Base-Base interactions energy: -332.827 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.252 local terms energy: -158.120220 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -486.957827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.670797 (E_RNA) where: Base-Base interactions energy: -340.306 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.873 local terms energy: -152.491900 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -479.578532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.578532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.582803 (E_RNA) where: Base-Base interactions energy: -333.934 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.806 local terms energy: -149.842796 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -461.843511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.843511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994600 (E_RNA) where: Base-Base interactions energy: -331.954 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.755 local terms energy: -133.286356 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -438.899808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.899808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.642640 (E_RNA) where: Base-Base interactions energy: -304.328 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.996 local terms energy: -138.318249 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -36.111 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: 72 Temperature: 1.300000 Total energy: -436.025658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.025658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.339378 (E_RNA) where: Base-Base interactions energy: -321.756 where: short stacking energy: -141.782 Base-Backbone interact. energy: -1.049 local terms energy: -118.533755 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -33.283 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: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -397.540342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.888705 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -124.241 Base-Backbone interact. energy: -0.506 local terms energy: -124.419797 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -539.370000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556257 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.114 local terms energy: -169.532307 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -45.034 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -526.864290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.864290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.161655 (E_RNA) where: Base-Base interactions energy: -381.547 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.442 local terms energy: -148.172143 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -525.376820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.769290 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.198 local terms energy: -155.607447 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -502.947987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.947987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.049180 (E_RNA) where: Base-Base interactions energy: -348.388 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.313 local terms energy: -159.347917 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -45.700 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: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -497.202927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.202927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.623397 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -151.431 Base-Backbone interact. energy: -1.081 local terms energy: -153.166094 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -47.396 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -474.115712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.115712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.916639 (E_RNA) where: Base-Base interactions energy: -343.667 where: short stacking energy: -149.449 Base-Backbone interact. energy: 0.758 local terms energy: -134.008156 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. 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: -459.747892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.747892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.163877 (E_RNA) where: Base-Base interactions energy: -318.087 where: short stacking energy: -138.116 Base-Backbone interact. energy: -1.642 local terms energy: -147.434221 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -38.052 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: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -421.541793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.541793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.305776 (E_RNA) where: Base-Base interactions energy: -292.145 where: short stacking energy: -125.197 Base-Backbone interact. energy: 1.093 local terms energy: -139.253374 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. 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: -445.117281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.117281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.644578 (E_RNA) where: Base-Base interactions energy: -301.554 where: short stacking energy: -132.277 Base-Backbone interact. energy: -1.132 local terms energy: -149.958237 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -402.061616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.061616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.576198 (E_RNA) where: Base-Base interactions energy: -275.836 where: short stacking energy: -116.449 Base-Backbone interact. energy: 0.062 local terms energy: -126.802383 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -548.438667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.438667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207088 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.710 local terms energy: -164.918038 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -47.276 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: 74 Temperature: 0.950000 Total energy: -542.907530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898323 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.820 local terms energy: -169.172850 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -511.262532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.262532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713820 (E_RNA) where: Base-Base interactions energy: -364.533 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.258 local terms energy: -149.922324 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -39.948 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -505.817288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.817288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.339860 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.008 local terms energy: -145.457606 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -485.473450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.473450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.906922 (E_RNA) where: Base-Base interactions energy: -339.364 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.011 local terms energy: -153.532326 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -469.779104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.779104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.783848 (E_RNA) where: Base-Base interactions energy: -328.392 where: short stacking energy: -134.933 Base-Backbone interact. energy: -1.622 local terms energy: -147.769930 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -44.144 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -453.907254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.907254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.491530 (E_RNA) where: Base-Base interactions energy: -321.822 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.147 local terms energy: -138.522622 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -456.055797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.055797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.034597 (E_RNA) where: Base-Base interactions energy: -317.429 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.376 local terms energy: -146.229452 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -394.152280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.152280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.797067 (E_RNA) where: Base-Base interactions energy: -278.712 where: short stacking energy: -122.401 Base-Backbone interact. energy: -1.535 local terms energy: -116.550664 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -409.540555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.540555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.183960 (E_RNA) where: Base-Base interactions energy: -287.827 where: short stacking energy: -116.690 Base-Backbone interact. energy: -2.189 local terms energy: -126.167994 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -546.626806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.626806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139337 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.059 local terms energy: -168.050387 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.570 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: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -523.178074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.178074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.480114 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -145.990 Base-Backbone interact. energy: -0.769 local terms energy: -152.138306 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -40.320 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -520.516936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.478105 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.254 local terms energy: -152.912330 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -491.264985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.264985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.244132 (E_RNA) where: Base-Base interactions energy: -336.021 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.055 local terms energy: -161.168427 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -40.585 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -484.811241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.811241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.363272 (E_RNA) where: Base-Base interactions energy: -346.046 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.037 local terms energy: -144.280935 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -46.903 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -475.066654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.066654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.297247 (E_RNA) where: Base-Base interactions energy: -329.847 where: short stacking energy: -139.153 Base-Backbone interact. energy: -0.037 local terms energy: -148.413600 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -439.237869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.237869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.947920 (E_RNA) where: Base-Base interactions energy: -315.461 where: short stacking energy: -130.239 Base-Backbone interact. energy: -1.976 local terms energy: -128.511029 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -417.434597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.434597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.993507 (E_RNA) where: Base-Base interactions energy: -275.910 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.322 local terms energy: -142.761164 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -402.553761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.553761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.134123 (E_RNA) where: Base-Base interactions energy: -275.689 where: short stacking energy: -125.655 Base-Backbone interact. energy: -0.189 local terms energy: -128.256130 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -405.142626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.142626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.477127 (E_RNA) where: Base-Base interactions energy: -282.959 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.335 local terms energy: -127.183630 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -536.520441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.213596 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.080 local terms energy: -153.762426 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -41.557 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: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -530.075977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.075977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755255 (E_RNA) where: Base-Base interactions energy: -368.819 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.274 local terms energy: -165.662403 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -504.808355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.808355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.167224 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.147 local terms energy: -151.708998 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -45.384 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -512.818649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.818649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.402181 (E_RNA) where: Base-Base interactions energy: -364.445 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.430 local terms energy: -156.527192 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.553 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -479.510048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.510048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.410753 (E_RNA) where: Base-Base interactions energy: -336.147 where: short stacking energy: -150.082 Base-Backbone interact. energy: 0.507 local terms energy: -149.770926 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -43.786 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -474.348098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.348098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.511132 (E_RNA) where: Base-Base interactions energy: -349.722 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.116 local terms energy: -129.672908 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -415.929665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.929665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.258822 (E_RNA) where: Base-Base interactions energy: -275.918 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.393 local terms energy: -140.948075 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -28.024 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -413.120012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.120012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.464506 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.164 local terms energy: -112.445191 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -423.730241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.730241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.908267 (E_RNA) where: Base-Base interactions energy: -302.817 where: short stacking energy: -119.698 Base-Backbone interact. energy: -0.241 local terms energy: -126.850185 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -34.028 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -371.661347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.661347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.851737 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.696 local terms energy: -113.955688 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -21.036 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: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -530.575347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.575347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317073 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.202 local terms energy: -159.204884 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -41.119 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -514.207548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.521757 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.127 local terms energy: -153.026093 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -43.840 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -529.803262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.803262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503159 (E_RNA) where: Base-Base interactions energy: -371.209 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.037 local terms energy: -163.257167 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -503.799021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.799021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.461205 (E_RNA) where: Base-Base interactions energy: -349.873 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.416 local terms energy: -159.172383 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -487.635124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.635124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.294523 (E_RNA) where: Base-Base interactions energy: -339.781 where: short stacking energy: -152.464 Base-Backbone interact. energy: 0.018 local terms energy: -155.532069 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -440.918039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.918039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.337662 (E_RNA) where: Base-Base interactions energy: -301.398 where: short stacking energy: -119.392 Base-Backbone interact. energy: -0.287 local terms energy: -142.652875 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -427.757150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.757150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.052589 (E_RNA) where: Base-Base interactions energy: -303.067 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.041 local terms energy: -125.944959 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -40.809 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -460.026313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.026313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.917122 (E_RNA) where: Base-Base interactions energy: -311.354 where: short stacking energy: -124.938 Base-Backbone interact. energy: -1.702 local terms energy: -150.861099 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -36.252 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -393.837194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.837194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.723149 (E_RNA) where: Base-Base interactions energy: -287.581 where: short stacking energy: -109.124 Base-Backbone interact. energy: -1.024 local terms energy: -106.118055 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -9.869 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -382.920024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.920024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.502827 (E_RNA) where: Base-Base interactions energy: -267.994 where: short stacking energy: -111.952 Base-Backbone interact. energy: -1.592 local terms energy: -115.917353 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -539.031830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.882413 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.399 local terms energy: -152.387783 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.093 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -517.134226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.314417 (E_RNA) where: Base-Base interactions energy: -367.003 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.085 local terms energy: -155.225814 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -518.533251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.533251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.229355 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -148.570 Base-Backbone interact. energy: -1.563 local terms energy: -157.158488 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -499.475010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.475010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300391 (E_RNA) where: Base-Base interactions energy: -346.184 where: short stacking energy: -150.368 Base-Backbone interact. energy: 0.996 local terms energy: -160.112751 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -475.324542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.324542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.854046 (E_RNA) where: Base-Base interactions energy: -335.931 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.035 local terms energy: -145.888837 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -471.500175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.500175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.702755 (E_RNA) where: Base-Base interactions energy: -338.120 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.345 local terms energy: -137.237817 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -448.253094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.253094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.521488 (E_RNA) where: Base-Base interactions energy: -303.984 where: short stacking energy: -130.348 Base-Backbone interact. energy: -1.544 local terms energy: -147.993504 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -421.754129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.754129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.279188 (E_RNA) where: Base-Base interactions energy: -290.865 where: short stacking energy: -129.928 Base-Backbone interact. energy: -0.193 local terms energy: -132.221158 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 1.525 (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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -394.775717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.775717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.957880 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.417 local terms energy: -119.750330 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -360.701581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.701581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.341591 (E_RNA) where: Base-Base interactions energy: -244.777 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.926 local terms energy: -116.638128 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -537.928821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.403706 (E_RNA) where: Base-Base interactions energy: -378.491 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.530 local terms energy: -165.382974 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -538.141418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.141418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118433 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.106 local terms energy: -174.637622 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -535.240436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.240436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574217 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.309 local terms energy: -161.749948 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -45.056 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -480.793811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.370534 (E_RNA) where: Base-Base interactions energy: -331.215 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.122 local terms energy: -158.032792 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 8.577 (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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -491.123105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.644880 (E_RNA) where: Base-Base interactions energy: -349.414 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.746 local terms energy: -148.484845 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -474.272997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.272997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.900655 (E_RNA) where: Base-Base interactions energy: -334.873 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.441 local terms energy: -144.586964 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -41.181 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -465.266977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.266977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.404915 (E_RNA) where: Base-Base interactions energy: -341.371 where: short stacking energy: -150.251 Base-Backbone interact. energy: 2.644 local terms energy: -133.677929 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -41.176 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -427.882671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.882671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.451700 (E_RNA) where: Base-Base interactions energy: -297.257 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.736 local terms energy: -131.458804 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -37.942 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -392.085913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.085913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065009 (E_RNA) where: Base-Base interactions energy: -275.184 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.419 local terms energy: -119.462651 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -396.208841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.208841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.409817 (E_RNA) where: Base-Base interactions energy: -290.451 where: short stacking energy: -115.280 Base-Backbone interact. energy: -0.713 local terms energy: -113.245438 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 8.201 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -539.532619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.532619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.325757 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.118 local terms energy: -163.704327 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -529.257664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.257664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.556926 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -151.795 Base-Backbone interact. energy: 0.280 local terms energy: -161.294718 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -43.909 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -518.611314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.611314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.299147 (E_RNA) where: Base-Base interactions energy: -372.957 where: short stacking energy: -149.136 Base-Backbone interact. energy: 1.577 local terms energy: -151.918619 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -500.080374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387473 (E_RNA) where: Base-Base interactions energy: -345.604 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.180 local terms energy: -160.603520 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -487.379647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.379647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.305478 (E_RNA) where: Base-Base interactions energy: -356.028 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.129 local terms energy: -138.148097 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -40.481 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -481.012910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.012910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.990545 (E_RNA) where: Base-Base interactions energy: -341.058 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.315 local terms energy: -143.617411 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -42.216 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -418.609790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.763600 (E_RNA) where: Base-Base interactions energy: -289.560 where: short stacking energy: -122.234 Base-Backbone interact. energy: 0.141 local terms energy: -130.344192 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -26.917 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -431.048522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.048522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.608151 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.300 local terms energy: -128.117088 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -376.974121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.974121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904318 (E_RNA) where: Base-Base interactions energy: -245.973 where: short stacking energy: -89.275 Base-Backbone interact. energy: -1.374 local terms energy: -131.557264 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -25.800 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: 80 Temperature: 1.350000 Total energy: -361.931672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.931672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.982146 (E_RNA) where: Base-Base interactions energy: -251.369 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.143 local terms energy: -114.470788 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -544.595326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.595326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496934 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.231 local terms energy: -159.971395 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -43.498 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -520.962553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.962553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.016690 (E_RNA) where: Base-Base interactions energy: -372.255 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.355 local terms energy: -153.407134 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -525.129274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.129274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759409 (E_RNA) where: Base-Base interactions energy: -362.948 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.878 local terms energy: -167.933820 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -486.061457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.061457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.267808 (E_RNA) where: Base-Base interactions energy: -342.445 where: short stacking energy: -141.026 Base-Backbone interact. energy: -0.689 local terms energy: -148.133244 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -40.434 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -491.682879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.682879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.038380 (E_RNA) where: Base-Base interactions energy: -354.493 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.152 local terms energy: -142.393614 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -467.505353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.505353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.024421 (E_RNA) where: Base-Base interactions energy: -332.926 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.176 local terms energy: -141.922045 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -447.538331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.538331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.933231 (E_RNA) where: Base-Base interactions energy: -308.330 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.320 local terms energy: -144.282934 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -33.587 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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -442.304805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.304805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.251904 (E_RNA) where: Base-Base interactions energy: -309.122 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.012 local terms energy: -140.117718 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -42.958 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -364.453959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.453959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.906224 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -88.598 Base-Backbone interact. energy: 0.336 local terms energy: -118.810437 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -19.468 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -363.080566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.961768 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -108.619 Base-Backbone interact. energy: -1.598 local terms energy: -114.876002 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -552.181989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.181989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.765087 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.151 local terms energy: -168.413644 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -526.671756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.104287 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.940 local terms energy: -156.087267 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -40.727 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -517.952190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.952190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.600312 (E_RNA) where: Base-Base interactions energy: -368.126 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.986 local terms energy: -156.488767 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -474.537918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.537918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.975812 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.550 local terms energy: -143.263106 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -36.082 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -475.313676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.313676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.945185 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.002 local terms energy: -140.897392 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -480.460808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.460808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.186311 (E_RNA) where: Base-Base interactions energy: -360.169 where: short stacking energy: -141.944 Base-Backbone interact. energy: -0.238 local terms energy: -125.778987 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -449.857804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.857804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.018767 (E_RNA) where: Base-Base interactions energy: -317.822 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.001 local terms energy: -138.195157 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -465.456611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.456611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.414093 (E_RNA) where: Base-Base interactions energy: -317.920 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.472 local terms energy: -155.021763 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -365.245569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.245569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.949250 (E_RNA) where: Base-Base interactions energy: -249.093 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.854 local terms energy: -118.002230 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -368.446688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.446688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.957191 (E_RNA) where: Base-Base interactions energy: -251.623 where: short stacking energy: -104.013 Base-Backbone interact. energy: 0.402 local terms energy: -121.736820 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -27.100 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -550.448009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.448009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.568789 (E_RNA) where: Base-Base interactions energy: -383.636 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.828 local terms energy: -171.105524 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.422 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -520.252613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.252613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.498780 (E_RNA) where: Base-Base interactions energy: -369.320 where: short stacking energy: -157.741 Base-Backbone interact. energy: -1.377 local terms energy: -154.802454 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.951 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: 83 Temperature: 1.000000 Total energy: -518.864588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.864588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.836605 (E_RNA) where: Base-Base interactions energy: -358.417 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.065 local terms energy: -164.354865 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -43.367 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -481.916249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.916249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.884807 (E_RNA) where: Base-Base interactions energy: -341.414 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.079 local terms energy: -148.392100 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 7.969 (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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -485.357702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.357702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100333 (E_RNA) where: Base-Base interactions energy: -338.979 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.369 local terms energy: -150.751506 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -41.088 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -472.529185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.529185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.252668 (E_RNA) where: Base-Base interactions energy: -318.107 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.017 local terms energy: -159.128302 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 4.723 (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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -473.886112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.886112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.086205 (E_RNA) where: Base-Base interactions energy: -324.113 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.430 local terms energy: -156.542824 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -462.621793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.621793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.736349 (E_RNA) where: Base-Base interactions energy: -309.333 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.317 local terms energy: -160.086158 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -42.055 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -380.947722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.947722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.434637 (E_RNA) where: Base-Base interactions energy: -278.701 where: short stacking energy: -113.906 Base-Backbone interact. energy: 0.263 local terms energy: -108.996918 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -24.721 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: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -387.095508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.095508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.890614 (E_RNA) where: Base-Base interactions energy: -279.383 where: short stacking energy: -121.768 Base-Backbone interact. energy: -1.420 local terms energy: -113.087697 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -539.621260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.621260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654358 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.105 local terms energy: -163.242362 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -536.970177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.970177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.922446 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.318 local terms energy: -158.947579 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.010 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -523.298302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.298302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602302 (E_RNA) where: Base-Base interactions energy: -364.525 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.229 local terms energy: -165.847558 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -44.158 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -491.116909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.116909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.084126 (E_RNA) where: Base-Base interactions energy: -348.674 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.164 local terms energy: -149.246729 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -43.780 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: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -461.539520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.539520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.810884 (E_RNA) where: Base-Base interactions energy: -320.977 where: short stacking energy: -131.344 Base-Backbone interact. energy: 0.746 local terms energy: -146.579937 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -467.875041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.875041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.843692 (E_RNA) where: Base-Base interactions energy: -340.289 where: short stacking energy: -136.211 Base-Backbone interact. energy: 0.812 local terms energy: -132.367088 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -449.263987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.263987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.677453 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.158 local terms energy: -137.787062 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -43.587 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -447.872782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.872782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618540 (E_RNA) where: Base-Base interactions energy: -316.145 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.022 local terms energy: -136.451991 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -423.860158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.860158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.899370 (E_RNA) where: Base-Base interactions energy: -295.129 where: short stacking energy: -122.980 Base-Backbone interact. energy: 1.670 local terms energy: -136.440354 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -379.958595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.958595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529607 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.753 local terms energy: -108.928762 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -542.454730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.454730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.244032 (E_RNA) where: Base-Base interactions energy: -376.444 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.163 local terms energy: -170.637480 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -536.159472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.159472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343320 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.149 local terms energy: -155.756490 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -505.939239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.939239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.200048 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.058 local terms energy: -150.561132 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -485.562156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.562156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.018247 (E_RNA) where: Base-Base interactions energy: -337.726 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.697 local terms energy: -151.595834 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.329 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: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -473.500131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.500131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.127677 (E_RNA) where: Base-Base interactions energy: -327.096 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.642 local terms energy: -149.389259 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -474.780914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.780914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.689048 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.881 local terms energy: -141.515863 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 5.908 (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: 85 Temperature: 1.200000 Total energy: -453.780036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.780036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.754826 (E_RNA) where: Base-Base interactions energy: -331.479 where: short stacking energy: -141.357 Base-Backbone interact. energy: 1.018 local terms energy: -129.293526 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -441.463870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.463870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.349950 (E_RNA) where: Base-Base interactions energy: -322.905 where: short stacking energy: -128.783 Base-Backbone interact. energy: -0.149 local terms energy: -122.295970 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -36.025 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -388.852790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.852790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.318148 (E_RNA) where: Base-Base interactions energy: -280.914 where: short stacking energy: -114.793 Base-Backbone interact. energy: 1.017 local terms energy: -113.421475 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -341.865192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.770942 (E_RNA) where: Base-Base interactions energy: -239.373 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.626 local terms energy: -103.771983 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -536.382348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.714125 (E_RNA) where: Base-Base interactions energy: -376.099 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.900 local terms energy: -165.715086 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.202 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -537.388463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663124 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.164 local terms energy: -167.692444 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.609 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -518.227105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.227105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832862 (E_RNA) where: Base-Base interactions energy: -378.323 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.183 local terms energy: -147.326700 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -508.819808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.819808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713068 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.341 local terms energy: -145.594624 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -461.452078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.452078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.271140 (E_RNA) where: Base-Base interactions energy: -316.267 where: short stacking energy: -136.279 Base-Backbone interact. energy: -1.365 local terms energy: -150.638909 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -39.956 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -451.925396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.925396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.636211 (E_RNA) where: Base-Base interactions energy: -315.126 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.024 local terms energy: -144.485928 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -477.657458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587407 (E_RNA) where: Base-Base interactions energy: -334.456 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.369 local terms energy: -148.762403 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -436.287309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.287309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.948093 (E_RNA) where: Base-Base interactions energy: -296.247 where: short stacking energy: -124.723 Base-Backbone interact. energy: -1.247 local terms energy: -145.453898 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -346.286048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.286048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.110652 (E_RNA) where: Base-Base interactions energy: -239.963 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.383 local terms energy: -109.764583 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -352.407141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.407141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.592441 (E_RNA) where: Base-Base interactions energy: -248.231 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.240 local terms energy: -106.120524 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -542.628654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.628654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090933 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.121 local terms energy: -159.463727 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -529.141989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680519 (E_RNA) where: Base-Base interactions energy: -380.337 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.400 local terms energy: -154.944059 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -48.087 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -496.920823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.920823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607577 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.427 local terms energy: -141.613626 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -507.267110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.267110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521285 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.187 local terms energy: -141.696261 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -450.760475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.760475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.028128 (E_RNA) where: Base-Base interactions energy: -322.967 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.218 local terms energy: -134.843743 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -451.580078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.580078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.512430 (E_RNA) where: Base-Base interactions energy: -305.049 where: short stacking energy: -131.488 Base-Backbone interact. energy: -1.930 local terms energy: -149.533696 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -451.081469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.081469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.843881 (E_RNA) where: Base-Base interactions energy: -311.948 where: short stacking energy: -129.227 Base-Backbone interact. energy: -0.871 local terms energy: -143.025122 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -379.892773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.892773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.183000 (E_RNA) where: Base-Base interactions energy: -259.518 where: short stacking energy: -108.649 Base-Backbone interact. energy: -0.623 local terms energy: -122.041938 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 2.290 (S_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: 87 Temperature: 1.300000 Total energy: -405.659036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.659036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.867682 (E_RNA) where: Base-Base interactions energy: -285.314 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.289 local terms energy: -126.263900 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -357.533276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.533276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.718064 (E_RNA) where: Base-Base interactions energy: -260.628 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.186 local terms energy: -100.904145 where: bonds (distance) C4'-P energy: -8.138 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -533.464074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.464074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482370 (E_RNA) where: Base-Base interactions energy: -392.993 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.543 local terms energy: -146.946852 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -525.207214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.207214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.861688 (E_RNA) where: Base-Base interactions energy: -377.662 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.240 local terms energy: -152.959468 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.827 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -495.950761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.950761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.303553 (E_RNA) where: Base-Base interactions energy: -352.202 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.080 local terms energy: -152.020848 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -43.112 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -507.686638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.686638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490860 (E_RNA) where: Base-Base interactions energy: -361.601 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.302 local terms energy: -150.587318 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -455.008432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.008432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.575526 (E_RNA) where: Base-Base interactions energy: -329.426 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.371 local terms energy: -126.778594 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -456.762339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.762339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.119433 (E_RNA) where: Base-Base interactions energy: -321.272 where: short stacking energy: -133.718 Base-Backbone interact. energy: -0.502 local terms energy: -138.345611 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -459.525903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.525903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.575942 (E_RNA) where: Base-Base interactions energy: -327.359 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.052 local terms energy: -138.164939 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.677 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: 88 Temperature: 1.250000 Total energy: -356.516067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.516067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.052530 (E_RNA) where: Base-Base interactions energy: -245.246 where: short stacking energy: -100.588 Base-Backbone interact. energy: -1.201 local terms energy: -114.605688 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -23.299 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -431.591567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.591567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.794654 (E_RNA) where: Base-Base interactions energy: -295.746 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.197 local terms energy: -142.851720 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -35.915 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -390.789654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.789654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.850530 (E_RNA) where: Base-Base interactions energy: -276.993 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.263 local terms energy: -122.595322 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -538.688535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089017 (E_RNA) where: Base-Base interactions energy: -381.875 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.196 local terms energy: -163.018358 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.986 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -528.010006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.010006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.149105 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.852 local terms energy: -168.154505 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -43.235 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -498.940030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.940030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.663363 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -156.415 Base-Backbone interact. energy: -1.988 local terms energy: -144.436103 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -522.897535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.897535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161219 (E_RNA) where: Base-Base interactions energy: -372.593 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.570 local terms energy: -153.998330 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -43.167 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -488.744368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.744368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.325869 (E_RNA) where: Base-Base interactions energy: -354.604 where: short stacking energy: -136.530 Base-Backbone interact. energy: -1.404 local terms energy: -137.317827 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -447.086145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.086145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.702461 (E_RNA) where: Base-Base interactions energy: -316.356 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.645 local terms energy: -137.701492 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -32.672 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -456.126117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.126117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.629335 (E_RNA) where: Base-Base interactions energy: -319.547 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.124 local terms energy: -141.959035 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -416.278888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.278888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.588354 (E_RNA) where: Base-Base interactions energy: -293.258 where: short stacking energy: -120.068 Base-Backbone interact. energy: 0.481 local terms energy: -128.811155 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -21.573 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: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -350.503611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.896172 (E_RNA) where: Base-Base interactions energy: -249.228 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.209 local terms energy: -105.459293 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -24.574 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: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -362.025400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.025400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.681529 (E_RNA) where: Base-Base interactions energy: -250.541 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.105 local terms energy: -119.035218 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -26.695 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -557.004454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.004454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605681 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.280 local terms energy: -167.111730 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -48.234 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -525.268711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.268711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.013655 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.576 local terms energy: -155.980102 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.922 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -505.890015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.890015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.928354 (E_RNA) where: Base-Base interactions energy: -359.988 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.801 local terms energy: -151.139407 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -40.698 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -513.191868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.677156 (E_RNA) where: Base-Base interactions energy: -361.168 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.255 local terms energy: -158.253566 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -45.918 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -464.782395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.782395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.679615 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.119 local terms energy: -144.483378 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -41.315 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -443.258532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.258532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.649179 (E_RNA) where: Base-Base interactions energy: -306.823 where: short stacking energy: -129.873 Base-Backbone interact. energy: -0.986 local terms energy: -141.840450 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -436.201579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.201579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.797930 (E_RNA) where: Base-Base interactions energy: -305.681 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.973 local terms energy: -137.143910 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -425.023563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.023563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.442938 (E_RNA) where: Base-Base interactions energy: -296.308 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.280 local terms energy: -135.854665 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -398.377366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.377366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.376179 (E_RNA) where: Base-Base interactions energy: -273.030 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.168 local terms energy: -126.178599 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -335.993458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.993458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.532880 (E_RNA) where: Base-Base interactions energy: -239.210 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.209 local terms energy: -103.114441 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -22.446 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -540.275614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.275614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605077 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.317 local terms energy: -164.953626 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.445 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -534.127288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.127288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.563515 (E_RNA) where: Base-Base interactions energy: -374.501 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.133 local terms energy: -165.929320 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -515.707001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.874694 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.098 local terms energy: -159.386275 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -510.395449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.396153 (E_RNA) where: Base-Base interactions energy: -365.934 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.380 local terms energy: -150.082815 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -46.238 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -463.318693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.318693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.353695 (E_RNA) where: Base-Base interactions energy: -319.963 where: short stacking energy: -133.008 Base-Backbone interact. energy: -0.064 local terms energy: -147.327000 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -458.682237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.682237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.186852 (E_RNA) where: Base-Base interactions energy: -321.086 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.016 local terms energy: -143.085006 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -450.267395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.267395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.964766 (E_RNA) where: Base-Base interactions energy: -319.333 where: short stacking energy: -131.977 Base-Backbone interact. energy: 0.400 local terms energy: -138.031580 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -406.229295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.229295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946911 (E_RNA) where: Base-Base interactions energy: -285.746 where: short stacking energy: -124.983 Base-Backbone interact. energy: -0.428 local terms energy: -121.772330 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 1.718 (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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -368.416765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.416765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.804486 (E_RNA) where: Base-Base interactions energy: -248.125 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.761 local terms energy: -121.918265 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -369.364611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.364611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.539646 (E_RNA) where: Base-Base interactions energy: -256.878 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.143 local terms energy: -115.518868 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 3.175 (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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -541.721276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.721276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198016 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.049 local terms energy: -166.122950 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -532.279624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.098502 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.343 local terms energy: -146.255813 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -44.188 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -523.871885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.871885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013843 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.910 local terms energy: -167.545500 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -524.811885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.750460 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -153.853 Base-Backbone interact. energy: -1.197 local terms energy: -161.696054 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -46.718 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -477.691771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.691771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.735875 (E_RNA) where: Base-Base interactions energy: -339.957 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.430 local terms energy: -144.349215 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -461.674343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.674343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626805 (E_RNA) where: Base-Base interactions energy: -323.708 where: short stacking energy: -134.436 Base-Backbone interact. energy: -0.065 local terms energy: -143.854299 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.512 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -442.720871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.720871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.320534 (E_RNA) where: Base-Base interactions energy: -312.317 where: short stacking energy: -138.632 Base-Backbone interact. energy: -2.214 local terms energy: -135.789616 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.145 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: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -386.112984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.112984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.177970 (E_RNA) where: Base-Base interactions energy: -266.254 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.437 local terms energy: -122.487431 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -366.246994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.363573 (E_RNA) where: Base-Base interactions energy: -268.072 where: short stacking energy: -108.760 Base-Backbone interact. energy: -1.242 local terms energy: -101.049765 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -22.984 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -360.828517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.828517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.417040 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -109.066 Base-Backbone interact. energy: 0.718 local terms energy: -112.503881 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -534.922373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.922373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.630344 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.399 local terms energy: -158.602873 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -536.085397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.085397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.682162 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.127 local terms energy: -156.848023 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -45.898 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -528.699934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.699934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.113093 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.840 local terms energy: -156.337074 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -44.557 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -470.728899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.728899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.909934 (E_RNA) where: Base-Base interactions energy: -345.856 where: short stacking energy: -147.818 Base-Backbone interact. energy: 1.009 local terms energy: -133.063080 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -500.257666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.257666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.206647 (E_RNA) where: Base-Base interactions energy: -341.739 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.002 local terms energy: -163.466397 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -464.555772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.555772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.087419 (E_RNA) where: Base-Base interactions energy: -335.680 where: short stacking energy: -130.726 Base-Backbone interact. energy: 2.414 local terms energy: -136.821073 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -35.423 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -448.288083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.288083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.057264 (E_RNA) where: Base-Base interactions energy: -315.552 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.401 local terms energy: -139.104713 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -34.112 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: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -393.321364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.321364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.525722 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.209 local terms energy: -116.741462 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -26.062 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: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -349.355501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.355501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.914135 (E_RNA) where: Base-Base interactions energy: -242.967 where: short stacking energy: -94.993 Base-Backbone interact. energy: 0.538 local terms energy: -112.485141 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -383.358186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.358186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574728 (E_RNA) where: Base-Base interactions energy: -266.962 where: short stacking energy: -113.977 Base-Backbone interact. energy: -0.269 local terms energy: -117.344077 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -535.827476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.827476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.994012 (E_RNA) where: Base-Base interactions energy: -370.113 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.227 local terms energy: -171.654218 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -524.195873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.195873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286497 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.051 local terms energy: -163.871682 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -522.501829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.501829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.161207 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.558 local terms energy: -156.197007 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -469.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.617311 (E_RNA) where: Base-Base interactions energy: -348.618 where: short stacking energy: -149.223 Base-Backbone interact. energy: -1.868 local terms energy: -123.131525 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -484.002853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.002853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438844 (E_RNA) where: Base-Base interactions energy: -341.419 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.264 local terms energy: -146.755559 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -476.577625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.577625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.121216 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -136.247 Base-Backbone interact. energy: 0.176 local terms energy: -147.881126 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -441.089171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.174690 (E_RNA) where: Base-Base interactions energy: -304.022 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.784 local terms energy: -140.368788 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -31.860 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -441.809734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.809734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.359005 (E_RNA) where: Base-Base interactions energy: -310.241 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.529 local terms energy: -137.588711 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -43.159 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -402.047072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.047072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.542201 (E_RNA) where: Base-Base interactions energy: -285.287 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.593 local terms energy: -117.662750 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -30.564 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -343.642073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.642073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.476984 (E_RNA) where: Base-Base interactions energy: -253.729 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.652 local terms energy: -95.096612 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -546.802095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.802095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759594 (E_RNA) where: Base-Base interactions energy: -382.512 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.322 local terms energy: -169.925098 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -537.324067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.324067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.753204 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.125 local terms energy: -156.510915 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -498.842066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.842066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.658133 (E_RNA) where: Base-Base interactions energy: -344.271 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.088 local terms energy: -161.298539 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 6.816 (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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -492.606724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.606724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.120728 (E_RNA) where: Base-Base interactions energy: -350.431 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.220 local terms energy: -147.470079 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -492.025430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.025430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.529443 (E_RNA) where: Base-Base interactions energy: -343.605 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.256 local terms energy: -153.668214 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -481.245685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.245685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.202094 (E_RNA) where: Base-Base interactions energy: -331.905 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.881 local terms energy: -153.415960 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -43.321 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -419.094928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.094928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.109149 (E_RNA) where: Base-Base interactions energy: -296.053 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.421 local terms energy: -124.635581 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -36.827 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -425.928633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.928633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.663279 (E_RNA) where: Base-Base interactions energy: -295.474 where: short stacking energy: -128.263 Base-Backbone interact. energy: -1.194 local terms energy: -133.995339 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -402.075095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.075095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.151790 (E_RNA) where: Base-Base interactions energy: -278.653 where: short stacking energy: -121.939 Base-Backbone interact. energy: 1.899 local terms energy: -126.397749 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -31.717 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: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -311.613164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.613164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.056675 (E_RNA) where: Base-Base interactions energy: -213.412 where: short stacking energy: -84.178 Base-Backbone interact. energy: -0.400 local terms energy: -109.244081 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 11.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -545.036389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.036389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264125 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.224 local terms energy: -162.181245 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -539.810879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017024 (E_RNA) where: Base-Base interactions energy: -385.806 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.392 local terms energy: -158.818910 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -43.359 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -509.840609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.840609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.670284 (E_RNA) where: Base-Base interactions energy: -357.572 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.003 local terms energy: -159.094937 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -494.100593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.100593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049088 (E_RNA) where: Base-Base interactions energy: -335.116 where: short stacking energy: -146.796 Base-Backbone interact. energy: -1.281 local terms energy: -164.652000 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -485.481985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.481985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.678268 (E_RNA) where: Base-Base interactions energy: -341.477 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.372 local terms energy: -147.829040 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -475.822118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.822118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.366738 (E_RNA) where: Base-Base interactions energy: -339.718 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.507 local terms energy: -142.140958 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -44.608 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -447.177544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.177544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.504534 (E_RNA) where: Base-Base interactions energy: -308.712 where: short stacking energy: -142.472 Base-Backbone interact. energy: -1.143 local terms energy: -146.650131 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -411.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.728412 (E_RNA) where: Base-Base interactions energy: -275.482 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.309 local terms energy: -138.937252 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -409.367533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.367533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.048742 (E_RNA) where: Base-Base interactions energy: -276.384 where: short stacking energy: -118.082 Base-Backbone interact. energy: -1.125 local terms energy: -135.539679 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -338.837666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.837666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.324835 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -104.094 Base-Backbone interact. energy: -0.320 local terms energy: -91.282363 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -2.382 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -537.169170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.169170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.267009 (E_RNA) where: Base-Base interactions energy: -381.032 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.716 local terms energy: -159.518924 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -534.163683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725726 (E_RNA) where: Base-Base interactions energy: -376.452 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.016 local terms energy: -163.257372 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.141 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -533.106210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.106210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012167 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.156 local terms energy: -155.329666 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -43.000 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -500.537051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.537051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.767419 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.678 local terms energy: -156.996718 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -480.617142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.617142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.993690 (E_RNA) where: Base-Base interactions energy: -336.590 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.624 local terms energy: -148.779778 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -458.760532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.760532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.535548 (E_RNA) where: Base-Base interactions energy: -318.173 where: short stacking energy: -143.504 Base-Backbone interact. energy: 0.807 local terms energy: -148.169281 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -40.998 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -455.671674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.671674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.345048 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -145.393 Base-Backbone interact. energy: -1.332 local terms energy: -133.548659 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -39.676 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: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -413.055768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.055768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.389167 (E_RNA) where: Base-Base interactions energy: -288.760 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.258 local terms energy: -125.371305 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 1.333 (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: 97 Temperature: 1.300000 Total energy: -418.860506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.860506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.750409 (E_RNA) where: Base-Base interactions energy: -283.389 where: short stacking energy: -115.821 Base-Backbone interact. energy: -0.089 local terms energy: -137.272048 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -361.443592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.443592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.482804 (E_RNA) where: Base-Base interactions energy: -250.397 where: short stacking energy: -105.420 Base-Backbone interact. energy: -1.241 local terms energy: -111.844803 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -531.488398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.488398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.046965 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -155.388 Base-Backbone interact. energy: -1.716 local terms energy: -165.283211 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -529.689208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.689208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682287 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.167 local terms energy: -158.730922 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.772 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: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -521.101180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.101180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621014 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.108 local terms energy: -152.353243 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -487.944841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.944841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.302640 (E_RNA) where: Base-Base interactions energy: -348.934 where: short stacking energy: -139.523 Base-Backbone interact. energy: -1.952 local terms energy: -143.416062 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -37.063 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -504.208926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.208926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.936151 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.110 local terms energy: -162.511067 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.596 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -460.816934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.816934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.536410 (E_RNA) where: Base-Base interactions energy: -332.276 where: short stacking energy: -142.293 Base-Backbone interact. energy: 2.179 local terms energy: -137.439512 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -39.421 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -457.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.882953 (E_RNA) where: Base-Base interactions energy: -317.210 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.552 local terms energy: -147.121425 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 7.446 (S_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: 98 Temperature: 1.250000 Total energy: -408.767237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.767237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.279055 (E_RNA) where: Base-Base interactions energy: -285.453 where: short stacking energy: -112.355 Base-Backbone interact. energy: 5.471 local terms energy: -130.297456 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -28.644 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -382.101014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.101014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.148003 (E_RNA) where: Base-Base interactions energy: -262.338 where: short stacking energy: -108.329 Base-Backbone interact. energy: -0.236 local terms energy: -122.573607 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -362.006374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.006374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.481714 (E_RNA) where: Base-Base interactions energy: -245.664 where: short stacking energy: -94.051 Base-Backbone interact. energy: -1.094 local terms energy: -116.723476 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -542.505760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.837919 (E_RNA) where: Base-Base interactions energy: -385.503 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.492 local terms energy: -161.842838 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 5.332 (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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -529.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462433 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.545 local terms energy: -160.387510 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 10.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -521.291030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986715 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.984 local terms energy: -149.844336 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -41.238 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -496.771340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.771340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.942167 (E_RNA) where: Base-Base interactions energy: -352.108 where: short stacking energy: -152.009 Base-Backbone interact. energy: -1.526 local terms energy: -147.307994 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -44.751 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: 99 Temperature: 1.100000 Total energy: -486.766022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.766022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.340037 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.503 local terms energy: -157.456055 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -458.232625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.232625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.450959 (E_RNA) where: Base-Base interactions energy: -323.468 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.250 local terms energy: -144.733001 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -463.115034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.115034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.594971 (E_RNA) where: Base-Base interactions energy: -328.180 where: short stacking energy: -136.815 Base-Backbone interact. energy: -1.043 local terms energy: -140.372124 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -33.984 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: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -399.665496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.665496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.175426 (E_RNA) where: Base-Base interactions energy: -270.571 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.274 local terms energy: -130.330526 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -401.387942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.387942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.246043 (E_RNA) where: Base-Base interactions energy: -281.579 where: short stacking energy: -117.618 Base-Backbone interact. energy: 0.181 local terms energy: -121.847850 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 1.858 (S_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: 99 Temperature: 1.350000 Total energy: -355.799733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.799733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.326619 (E_RNA) where: Base-Base interactions energy: -243.745 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.203 local terms energy: -115.378479 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -550.513488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.513488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665537 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.189 local terms energy: -166.948897 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.208 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: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -522.165182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852852 (E_RNA) where: Base-Base interactions energy: -361.819 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.002 local terms energy: -167.031400 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.498 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -523.016864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.016864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.311057 (E_RNA) where: Base-Base interactions energy: -374.457 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.046 local terms energy: -153.808379 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.513 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -503.657691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.657691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.737043 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.295 local terms energy: -156.750183 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -47.498 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: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -484.253464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.217615 (E_RNA) where: Base-Base interactions energy: -344.694 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.608 local terms energy: -145.914812 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -483.901177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.901177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.429757 (E_RNA) where: Base-Base interactions energy: -341.054 where: short stacking energy: -137.674 Base-Backbone interact. energy: -1.240 local terms energy: -147.135602 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -451.011452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.011452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.755579 (E_RNA) where: Base-Base interactions energy: -325.061 where: short stacking energy: -131.737 Base-Backbone interact. energy: -0.336 local terms energy: -131.359157 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -401.587728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.587728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.904856 (E_RNA) where: Base-Base interactions energy: -274.516 where: short stacking energy: -119.947 Base-Backbone interact. energy: 0.193 local terms energy: -131.581814 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -34.410 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -368.006513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.006513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277502 (E_RNA) where: Base-Base interactions energy: -249.747 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.063 local terms energy: -123.468316 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -366.918728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.918728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.806286 (E_RNA) where: Base-Base interactions energy: -247.980 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.327 local terms energy: -122.499752 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -538.810263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.810263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101513 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -161.529 Base-Backbone interact. energy: -1.258 local terms energy: -161.784713 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -531.568037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.421477 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.018 local terms energy: -166.820023 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -508.922587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.922587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.099263 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -152.846 Base-Backbone interact. energy: -1.270 local terms energy: -153.872094 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -43.603 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -501.877248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.877248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748863 (E_RNA) where: Base-Base interactions energy: -348.713 where: short stacking energy: -155.314 Base-Backbone interact. energy: -2.642 local terms energy: -156.393486 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -46.221 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -470.346322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.346322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.337862 (E_RNA) where: Base-Base interactions energy: -325.252 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.064 local terms energy: -153.021407 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -467.334456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.334456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.785424 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.430 local terms energy: -150.163180 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -471.620383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.620383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.547661 (E_RNA) where: Base-Base interactions energy: -351.639 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.434 local terms energy: -127.474954 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -389.554294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.554294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.323263 (E_RNA) where: Base-Base interactions energy: -276.134 where: short stacking energy: -109.026 Base-Backbone interact. energy: 0.603 local terms energy: -116.791999 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -26.878 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -401.273543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.273543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.625000 (E_RNA) where: Base-Base interactions energy: -274.826 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.432 local terms energy: -128.367079 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -362.218096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.218096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.447011 (E_RNA) where: Base-Base interactions energy: -253.446 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.215 local terms energy: -110.786067 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. 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: -547.311277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.311277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639354 (E_RNA) where: Base-Base interactions energy: -382.252 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.234 local terms energy: -170.153465 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -528.695908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.695908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491767 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.769 local terms energy: -151.601175 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -513.318071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954303 (E_RNA) where: Base-Base interactions energy: -364.144 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.108 local terms energy: -156.701540 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -482.165599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.165599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.879502 (E_RNA) where: Base-Base interactions energy: -343.221 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.106 local terms energy: -143.552785 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -478.264331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.264331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.271815 (E_RNA) where: Base-Base interactions energy: -332.525 where: short stacking energy: -136.713 Base-Backbone interact. energy: -0.420 local terms energy: -151.327106 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -41.038 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -475.874280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.874280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.826372 (E_RNA) where: Base-Base interactions energy: -333.188 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.159 local terms energy: -148.479666 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -39.905 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -454.146550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.146550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.601052 (E_RNA) where: Base-Base interactions energy: -323.963 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.730 local terms energy: -136.907641 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -389.673778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.673778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.806305 (E_RNA) where: Base-Base interactions energy: -262.178 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.353 local terms energy: -129.275410 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -29.590 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -386.964908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.964908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.498961 (E_RNA) where: Base-Base interactions energy: -270.316 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.286 local terms energy: -119.896848 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -364.231548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.231548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.453719 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.414 local terms energy: -104.826122 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -547.409161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818351 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.798 local terms energy: -163.341743 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.406 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -530.682275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.682275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774315 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.738 local terms energy: -174.051537 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -515.806030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.806030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501798 (E_RNA) where: Base-Base interactions energy: -362.025 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.928 local terms energy: -157.548904 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -38.604 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: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -485.767101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.767101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.528790 (E_RNA) where: Base-Base interactions energy: -350.941 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.129 local terms energy: -141.458302 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -482.202381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.202381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.609107 (E_RNA) where: Base-Base interactions energy: -340.779 where: short stacking energy: -135.011 Base-Backbone interact. energy: 2.075 local terms energy: -146.905205 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -489.187924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819773 (E_RNA) where: Base-Base interactions energy: -346.662 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.432 local terms energy: -148.725677 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -447.940713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.940713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.314388 (E_RNA) where: Base-Base interactions energy: -302.402 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.364 local terms energy: -149.547642 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -405.148815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.148815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.380794 (E_RNA) where: Base-Base interactions energy: -284.479 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.031 local terms energy: -121.870608 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -35.044 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: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -362.040928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.040928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.275768 (E_RNA) where: Base-Base interactions energy: -243.421 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.843 local terms energy: -120.010872 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -372.421648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.782694 (E_RNA) where: Base-Base interactions energy: -265.873 where: short stacking energy: -113.514 Base-Backbone interact. energy: 0.599 local terms energy: -110.508898 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -529.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962762 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -150.009 Base-Backbone interact. energy: -1.253 local terms energy: -144.540738 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.876 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -531.792825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.792825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.773183 (E_RNA) where: Base-Base interactions energy: -381.483 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.466 local terms energy: -158.823826 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -531.271517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.271517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.745610 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.417 local terms energy: -158.321389 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -479.897620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.897620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.923827 (E_RNA) where: Base-Base interactions energy: -334.026 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.342 local terms energy: -152.555136 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -484.716227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.168296 (E_RNA) where: Base-Base interactions energy: -342.846 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.229 local terms energy: -145.094035 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -42.722 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -466.609212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.609212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.672971 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.054 local terms energy: -140.936325 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -462.833242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.833242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.573145 (E_RNA) where: Base-Base interactions energy: -331.005 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.181 local terms energy: -136.387877 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -437.703291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.703291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.980961 (E_RNA) where: Base-Base interactions energy: -304.043 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.739 local terms energy: -139.198665 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -36.220 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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -380.665106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.866725 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.255 local terms energy: -123.036842 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -24.683 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: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -358.302409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.302409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.996780 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.446 local terms energy: -105.735448 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -538.520940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.520940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693172 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -154.553 Base-Backbone interact. energy: 0.381 local terms energy: -162.815276 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -543.593234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577682 (E_RNA) where: Base-Base interactions energy: -392.041 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.091 local terms energy: -158.445656 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -46.457 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: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -525.032106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.032106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495853 (E_RNA) where: Base-Base interactions energy: -364.583 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.412 local terms energy: -166.500621 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -499.171055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.171055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423299 (E_RNA) where: Base-Base interactions energy: -345.700 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.477 local terms energy: -158.246068 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -460.510434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.510434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.107793 (E_RNA) where: Base-Base interactions energy: -322.740 where: short stacking energy: -136.873 Base-Backbone interact. energy: -1.108 local terms energy: -142.260367 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -43.411 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -462.079889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.079889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.378445 (E_RNA) where: Base-Base interactions energy: -331.252 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.204 local terms energy: -135.921943 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -39.330 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -440.870879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.870879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.546968 (E_RNA) where: Base-Base interactions energy: -300.208 where: short stacking energy: -130.634 Base-Backbone interact. energy: 0.415 local terms energy: -146.753897 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -35.651 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: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -429.678095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.678095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.685138 (E_RNA) where: Base-Base interactions energy: -303.025 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.094 local terms energy: -134.566309 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -388.020996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.020996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.899727 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -97.218 Base-Backbone interact. energy: 2.545 local terms energy: -122.002225 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -28.497 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: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -359.461774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.201688 (E_RNA) where: Base-Base interactions energy: -246.026 where: short stacking energy: -107.866 Base-Backbone interact. energy: 1.161 local terms energy: -118.336783 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -25.189 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -539.815508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.815508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538732 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.304 local terms energy: -166.361627 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -46.544 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -538.115327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.115327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.460700 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.059 local terms energy: -156.744883 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -49.815 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -524.525300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.525300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.179568 (E_RNA) where: Base-Base interactions energy: -370.581 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.134 local terms energy: -160.464503 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -504.093973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.093973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600799 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.815 local terms energy: -155.578158 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -456.099172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.099172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.336273 (E_RNA) where: Base-Base interactions energy: -321.676 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.143 local terms energy: -140.517346 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -455.340864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.340864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.306284 (E_RNA) where: Base-Base interactions energy: -329.724 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.484 local terms energy: -132.098808 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -445.318887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.318887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.599105 (E_RNA) where: Base-Base interactions energy: -322.815 where: short stacking energy: -143.924 Base-Backbone interact. energy: 2.715 local terms energy: -131.499630 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -422.944710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.944710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.686731 (E_RNA) where: Base-Base interactions energy: -279.098 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.399 local terms energy: -145.189236 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 1.742 (S_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: 106 Temperature: 1.300000 Total energy: -395.943083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.943083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.023936 (E_RNA) where: Base-Base interactions energy: -278.001 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.463 local terms energy: -118.559740 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -336.968227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.968227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.070406 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -103.447 Base-Backbone interact. energy: -1.393 local terms energy: -104.153375 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -539.953437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.953437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714851 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.118 local terms energy: -162.250030 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -42.259 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -534.275556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.537783 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -154.204 Base-Backbone interact. energy: -0.758 local terms energy: -162.694881 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -525.072118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.072118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.570390 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.325 local terms energy: -149.968147 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -486.790686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.790686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.263083 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.315 local terms energy: -151.375859 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -44.200 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -464.387295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.387295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.968855 (E_RNA) where: Base-Base interactions energy: -324.665 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.034 local terms energy: -144.269265 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -475.573161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.573161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.504471 (E_RNA) where: Base-Base interactions energy: -342.243 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.935 local terms energy: -138.326205 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -39.476 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -425.999514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.999514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.898649 (E_RNA) where: Base-Base interactions energy: -305.906 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.279 local terms energy: -125.713859 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -439.263379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.263379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.478684 (E_RNA) where: Base-Base interactions energy: -314.940 where: short stacking energy: -130.344 Base-Backbone interact. energy: 0.745 local terms energy: -126.283613 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -385.728921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.728921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.960517 (E_RNA) where: Base-Base interactions energy: -256.185 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.241 local terms energy: -130.534434 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -25.694 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -379.758654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.758654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.461133 (E_RNA) where: Base-Base interactions energy: -260.141 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.205 local terms energy: -121.114507 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -26.646 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: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -537.411314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.411314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.900830 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.134 local terms energy: -165.420307 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -41.674 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -537.741816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.741816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.631362 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.173 local terms energy: -158.449783 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -45.734 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -510.330525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.330525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.370890 (E_RNA) where: Base-Base interactions energy: -373.795 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.310 local terms energy: -142.266478 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -43.353 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -484.358250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.358250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.950612 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.276 local terms energy: -140.658767 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -466.334197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.334197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.743005 (E_RNA) where: Base-Base interactions energy: -331.843 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.521 local terms energy: -139.378877 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -456.161314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.161314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.657805 (E_RNA) where: Base-Base interactions energy: -328.238 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.007 local terms energy: -135.413261 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -418.955142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.955142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.962520 (E_RNA) where: Base-Base interactions energy: -282.487 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.924 local terms energy: -139.551370 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -404.657401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.657401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.729623 (E_RNA) where: Base-Base interactions energy: -290.957 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.400 local terms energy: -116.373259 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -407.324392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.324392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.429434 (E_RNA) where: Base-Base interactions energy: -283.125 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.268 local terms energy: -126.036663 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -379.338133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.338133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.394323 (E_RNA) where: Base-Base interactions energy: -264.282 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.245 local terms energy: -117.866724 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -537.769451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662947 (E_RNA) where: Base-Base interactions energy: -384.676 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.090 local terms energy: -158.896386 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -538.150677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.150677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056212 (E_RNA) where: Base-Base interactions energy: -383.934 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.465 local terms energy: -157.656767 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -42.505 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -519.451891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.451891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.087698 (E_RNA) where: Base-Base interactions energy: -375.546 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.370 local terms energy: -151.171427 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -469.036455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.036455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.389602 (E_RNA) where: Base-Base interactions energy: -328.177 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.245 local terms energy: -148.967717 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -39.935 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -491.090443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192724 (E_RNA) where: Base-Base interactions energy: -359.889 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.185 local terms energy: -137.118787 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -474.221520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.221520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.739587 (E_RNA) where: Base-Base interactions energy: -333.904 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.258 local terms energy: -146.577384 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -41.211 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -415.419877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.419877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.938228 (E_RNA) where: Base-Base interactions energy: -280.325 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.161 local terms energy: -137.452379 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -396.730198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.730198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.167660 (E_RNA) where: Base-Base interactions energy: -265.258 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.250 local terms energy: -134.660127 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 3.437 (S_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: 109 Temperature: 1.300000 Total energy: -390.519268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.519268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.078482 (E_RNA) where: Base-Base interactions energy: -278.213 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.383 local terms energy: -119.483087 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -395.212478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.212478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.834023 (E_RNA) where: Base-Base interactions energy: -269.261 where: short stacking energy: -113.447 Base-Backbone interact. energy: -0.478 local terms energy: -127.095452 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 1.622 (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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -534.655705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.655705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.677814 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -151.287 Base-Backbone interact. energy: -1.204 local terms energy: -156.794668 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -529.989377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501520 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.895 local terms energy: -148.135601 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -496.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569073 (E_RNA) where: Base-Base interactions energy: -353.337 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.169 local terms energy: -147.063322 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -501.627082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.383685 (E_RNA) where: Base-Base interactions energy: -340.999 where: short stacking energy: -152.683 Base-Backbone interact. energy: -1.094 local terms energy: -166.290448 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.011 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -475.601252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.796242 (E_RNA) where: Base-Base interactions energy: -330.848 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.255 local terms energy: -148.693170 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -468.691639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.691639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283932 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.372 local terms energy: -134.164305 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -415.542735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.542735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.801910 (E_RNA) where: Base-Base interactions energy: -291.974 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.046 local terms energy: -126.781236 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -412.857982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.857982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.151216 (E_RNA) where: Base-Base interactions energy: -301.338 where: short stacking energy: -126.026 Base-Backbone interact. energy: -1.517 local terms energy: -115.296656 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -427.917059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.917059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.786225 (E_RNA) where: Base-Base interactions energy: -293.695 where: short stacking energy: -126.699 Base-Backbone interact. energy: -0.165 local terms energy: -135.925946 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -394.890541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.890541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.852166 (E_RNA) where: Base-Base interactions energy: -282.286 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.064 local terms energy: -117.501902 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -29.498 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -551.301759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038966 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.171 local terms energy: -164.229465 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -530.640946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.640946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362457 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.080 local terms energy: -156.766946 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -496.010896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.010896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.754030 (E_RNA) where: Base-Base interactions energy: -349.024 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.144 local terms energy: -151.586258 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -480.347911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.347911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.560955 (E_RNA) where: Base-Base interactions energy: -339.920 where: short stacking energy: -152.541 Base-Backbone interact. energy: 0.759 local terms energy: -144.400382 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -36.457 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -486.322516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.322516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.552058 (E_RNA) where: Base-Base interactions energy: -341.598 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.109 local terms energy: -151.845207 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -453.449423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.449423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.805674 (E_RNA) where: Base-Base interactions energy: -325.107 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.024 local terms energy: -135.674335 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -36.245 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -430.428585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.428585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.384291 (E_RNA) where: Base-Base interactions energy: -293.390 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.356 local terms energy: -138.638265 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -33.316 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: 111 Temperature: 1.250000 Total energy: -423.978497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.978497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.905208 (E_RNA) where: Base-Base interactions energy: -298.983 where: short stacking energy: -123.866 Base-Backbone interact. energy: -1.552 local terms energy: -129.370729 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -391.874731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.874731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832736 (E_RNA) where: Base-Base interactions energy: -275.422 where: short stacking energy: -104.989 Base-Backbone interact. energy: 0.695 local terms energy: -118.105458 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -375.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.932544 (E_RNA) where: Base-Base interactions energy: -259.128 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.212 local terms energy: -119.592452 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -534.389870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.483142 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.529 local terms energy: -158.807668 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -535.258121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.119877 (E_RNA) where: Base-Base interactions energy: -377.871 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.823 local terms energy: -162.426082 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -489.366693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.122036 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.497 local terms energy: -150.304751 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -500.021121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.021121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.408771 (E_RNA) where: Base-Base interactions energy: -347.261 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.121 local terms energy: -159.026629 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -483.620123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.620123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.606259 (E_RNA) where: Base-Base interactions energy: -340.027 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.368 local terms energy: -151.211214 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -468.502067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.502067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.067247 (E_RNA) where: Base-Base interactions energy: -333.482 where: short stacking energy: -137.235 Base-Backbone interact. energy: -1.254 local terms energy: -138.330787 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -464.247109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.247109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.482536 (E_RNA) where: Base-Base interactions energy: -322.383 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.003 local terms energy: -146.096168 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -44.884 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -377.664820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.664820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548558 (E_RNA) where: Base-Base interactions energy: -278.551 where: short stacking energy: -121.083 Base-Backbone interact. energy: -0.939 local terms energy: -100.058823 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -21.842 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: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -389.187086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.187086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.973642 (E_RNA) where: Base-Base interactions energy: -272.716 where: short stacking energy: -122.894 Base-Backbone interact. energy: -1.277 local terms energy: -116.980701 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -390.754969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.754969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.014533 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -107.783 Base-Backbone interact. energy: -1.512 local terms energy: -129.575682 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -30.046 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -536.263987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711028 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.193 local terms energy: -163.140212 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -45.844 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -532.424450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.424450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508609 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.261 local terms energy: -154.869099 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -493.337173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.710727 (E_RNA) where: Base-Base interactions energy: -356.018 where: short stacking energy: -149.947 Base-Backbone interact. energy: -1.475 local terms energy: -143.217558 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -508.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524621 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -153.379 Base-Backbone interact. energy: 0.148 local terms energy: -155.201931 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -479.076390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.363413 (E_RNA) where: Base-Base interactions energy: -339.451 where: short stacking energy: -133.171 Base-Backbone interact. energy: -1.641 local terms energy: -142.271731 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -456.131246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.042049 (E_RNA) where: Base-Base interactions energy: -311.376 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.029 local terms energy: -147.636484 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -472.675452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.675452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.039500 (E_RNA) where: Base-Base interactions energy: -328.101 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.062 local terms energy: -150.876409 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -46.875 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: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -427.415861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.415861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.217104 (E_RNA) where: Base-Base interactions energy: -301.470 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.098 local terms energy: -128.648529 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 2.801 (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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -391.222823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.222823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317370 (E_RNA) where: Base-Base interactions energy: -277.371 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.945 local terms energy: -114.001852 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -386.328643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.328643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.796645 (E_RNA) where: Base-Base interactions energy: -273.682 where: short stacking energy: -107.104 Base-Backbone interact. energy: -0.943 local terms energy: -113.171443 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 1.468 (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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -544.770825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762493 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.783 local terms energy: -162.074377 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -47.132 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -528.178915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182172 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -156.362 Base-Backbone interact. energy: 0.073 local terms energy: -157.631378 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 9.003 (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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -509.003948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.003948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.769089 (E_RNA) where: Base-Base interactions energy: -356.012 where: short stacking energy: -150.722 Base-Backbone interact. energy: -1.142 local terms energy: -157.614434 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -516.617445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.507213 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.514 local terms energy: -155.205308 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -464.770498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.770498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792359 (E_RNA) where: Base-Base interactions energy: -316.102 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.082 local terms energy: -152.608395 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -469.269877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.269877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.544818 (E_RNA) where: Base-Base interactions energy: -339.251 where: short stacking energy: -138.091 Base-Backbone interact. energy: 0.921 local terms energy: -136.214274 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -39.823 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -468.399390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.399390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.025023 (E_RNA) where: Base-Base interactions energy: -318.373 where: short stacking energy: -130.656 Base-Backbone interact. energy: -1.062 local terms energy: -156.589896 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 7.626 (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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -408.742596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.742596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.858837 (E_RNA) where: Base-Base interactions energy: -271.192 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.099 local terms energy: -140.567031 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 3.116 (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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -391.877169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.888807 (E_RNA) where: Base-Base interactions energy: -271.786 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.348 local terms energy: -127.755510 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -38.192 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -379.359275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.359275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.708270 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -99.769 Base-Backbone interact. energy: 0.056 local terms energy: -139.910426 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 2.349 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -541.626761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.225302 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.207 local terms energy: -162.809552 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.873 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -545.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.873891 (E_RNA) where: Base-Base interactions energy: -387.713 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.010 local terms energy: -164.150729 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.324 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -517.302763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.302763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.431627 (E_RNA) where: Base-Base interactions energy: -351.061 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.054 local terms energy: -169.317182 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -492.057670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.057670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.112815 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.315 local terms energy: -144.468410 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -41.103 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -491.267749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.267749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.478730 (E_RNA) where: Base-Base interactions energy: -351.991 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.354 local terms energy: -146.134539 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -42.175 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -478.880479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.880479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.623930 (E_RNA) where: Base-Base interactions energy: -338.626 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.228 local terms energy: -143.770083 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -42.789 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -443.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.662136 (E_RNA) where: Base-Base interactions energy: -314.764 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.587 local terms energy: -132.311041 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 4.275 (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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -394.811668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.811668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.496692 (E_RNA) where: Base-Base interactions energy: -270.796 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.139 local terms energy: -130.561167 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -35.063 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -437.378086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.378086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.610574 (E_RNA) where: Base-Base interactions energy: -305.738 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.190 local terms energy: -135.682204 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -33.283 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -397.245700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.245700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.241075 (E_RNA) where: Base-Base interactions energy: -287.487 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.135 local terms energy: -111.618983 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -36.362 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -541.785777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.785777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952952 (E_RNA) where: Base-Base interactions energy: -380.824 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.287 local terms energy: -165.842037 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -47.337 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -533.640380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340571 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.178 local terms energy: -149.473904 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -509.733339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.733339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.452194 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.252 local terms energy: -150.597746 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -45.791 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -504.137061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.137061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.424501 (E_RNA) where: Base-Base interactions energy: -366.429 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.103 local terms energy: -144.892181 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -515.549569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.053068 (E_RNA) where: Base-Base interactions energy: -363.652 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.026 local terms energy: -158.375945 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.398 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -475.110323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.110323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.842510 (E_RNA) where: Base-Base interactions energy: -327.378 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.676 local terms energy: -155.788567 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 8.732 (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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -429.284811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.284811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.857427 (E_RNA) where: Base-Base interactions energy: -286.565 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.602 local terms energy: -144.690251 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -427.801607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.801607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.011587 (E_RNA) where: Base-Base interactions energy: -303.440 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.210 local terms energy: -131.360839 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -392.990849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.990849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.627721 (E_RNA) where: Base-Base interactions energy: -273.105 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.654 local terms energy: -120.868648 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -26.393 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -411.961939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.961939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.791643 (E_RNA) where: Base-Base interactions energy: -296.140 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.172 local terms energy: -124.479404 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 8.830 (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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -546.773724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882243 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.412 local terms energy: -170.529202 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 8.109 (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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -524.297316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.297316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.802039 (E_RNA) where: Base-Base interactions energy: -382.631 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.830 local terms energy: -146.340547 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -512.524040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.921667 (E_RNA) where: Base-Base interactions energy: -352.993 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.945 local terms energy: -164.983127 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -45.402 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: 117 Temperature: 1.050000 Total energy: -521.464761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.464761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234792 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.653 local terms energy: -158.472930 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.216 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -482.180079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.180079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.206612 (E_RNA) where: Base-Base interactions energy: -347.893 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.293 local terms energy: -142.020916 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -41.257 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -437.082635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.082635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.133563 (E_RNA) where: Base-Base interactions energy: -303.296 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.840 local terms energy: -141.997566 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -432.403743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.403743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.274154 (E_RNA) where: Base-Base interactions energy: -295.155 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.522 local terms energy: -138.597353 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -37.872 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: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -434.587281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.587281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.125645 (E_RNA) where: Base-Base interactions energy: -308.492 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.132 local terms energy: -132.501947 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.912 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -353.408275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.408275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.706236 (E_RNA) where: Base-Base interactions energy: -254.242 where: short stacking energy: -110.483 Base-Backbone interact. energy: -1.744 local terms energy: -100.720443 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -370.216416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.216416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.043753 (E_RNA) where: Base-Base interactions energy: -251.380 where: short stacking energy: -104.575 Base-Backbone interact. energy: -1.215 local terms energy: -120.448224 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 2.827 (S_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: 118 Temperature: 0.900000 Total energy: -537.396568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.396568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.451840 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.170 local terms energy: -167.526267 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -43.408 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -543.540665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.540665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907691 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.571 local terms energy: -161.522011 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -526.281171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.281171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.716504 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.138 local terms energy: -154.340658 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -505.506923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.506923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.437328 (E_RNA) where: Base-Base interactions energy: -352.254 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.206 local terms energy: -156.977076 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -45.389 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: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -474.913755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.913755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.075942 (E_RNA) where: Base-Base interactions energy: -328.096 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.392 local terms energy: -153.588139 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -501.178854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.190200 (E_RNA) where: Base-Base interactions energy: -362.765 where: short stacking energy: -156.320 Base-Backbone interact. energy: 0.320 local terms energy: -145.745273 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -435.219494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.219494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.778646 (E_RNA) where: Base-Base interactions energy: -300.191 where: short stacking energy: -125.686 Base-Backbone interact. energy: -0.238 local terms energy: -144.349583 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 9.559 (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: 118 Temperature: 1.250000 Total energy: -426.780346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.780346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.797321 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.989 local terms energy: -141.090183 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -387.354822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.354822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.590203 (E_RNA) where: Base-Base interactions energy: -270.435 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.844 local terms energy: -122.311305 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -367.396988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.396988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.009761 (E_RNA) where: Base-Base interactions energy: -256.917 where: short stacking energy: -100.761 Base-Backbone interact. energy: 0.166 local terms energy: -111.258534 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -538.691684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.691684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.468688 (E_RNA) where: Base-Base interactions energy: -374.688 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.612 local terms energy: -168.168442 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -535.099481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.099481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082412 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.293 local terms energy: -161.569250 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -514.648544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.648544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.143982 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.903 local terms energy: -163.868414 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -45.742 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -479.602142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.602142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096039 (E_RNA) where: Base-Base interactions energy: -332.221 where: short stacking energy: -145.772 Base-Backbone interact. energy: -1.387 local terms energy: -152.488077 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -488.206784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894975 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -145.200 Base-Backbone interact. energy: -1.274 local terms energy: -155.757250 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.617 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -476.991591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.991591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.291596 (E_RNA) where: Base-Base interactions energy: -340.026 where: short stacking energy: -152.598 Base-Backbone interact. energy: 1.316 local terms energy: -144.581855 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -42.725 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -466.587134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.587134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.709699 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.059 local terms energy: -150.510403 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -46.928 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -413.258737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.258737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.420617 (E_RNA) where: Base-Base interactions energy: -298.381 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.841 local terms energy: -116.198750 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -409.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.834857 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -123.923 Base-Backbone interact. energy: -1.343 local terms energy: -110.352010 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -376.951131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.951131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.205059 (E_RNA) where: Base-Base interactions energy: -265.912 where: short stacking energy: -109.909 Base-Backbone interact. energy: -1.183 local terms energy: -117.110362 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -538.831971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.831971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.181602 (E_RNA) where: Base-Base interactions energy: -384.475 where: short stacking energy: -158.614 Base-Backbone interact. energy: -1.379 local terms energy: -157.327418 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -530.920983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.920983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792682 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.273 local terms energy: -154.099670 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -46.157 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -526.095220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359521 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.365 local terms energy: -160.422944 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -482.809747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.809747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551015 (E_RNA) where: Base-Base interactions energy: -338.993 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.261 local terms energy: -148.296962 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.076 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: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -485.663617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.663617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.136855 (E_RNA) where: Base-Base interactions energy: -332.118 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.002 local terms energy: -159.017453 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -483.825476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.852370 (E_RNA) where: Base-Base interactions energy: -328.572 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.489 local terms energy: -160.792272 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -466.973986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.973986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.636346 (E_RNA) where: Base-Base interactions energy: -337.358 where: short stacking energy: -148.681 Base-Backbone interact. energy: 2.761 local terms energy: -137.039410 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -44.230 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -437.326234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.326234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.590189 (E_RNA) where: Base-Base interactions energy: -303.723 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.029 local terms energy: -138.838440 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -36.087 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -423.683308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.683308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.789897 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.406 local terms energy: -127.422206 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -401.659264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.659264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.500788 (E_RNA) where: Base-Base interactions energy: -286.126 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.323 local terms energy: -118.051865 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -531.961113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.961113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.453209 (E_RNA) where: Base-Base interactions energy: -373.675 where: short stacking energy: -158.875 Base-Backbone interact. energy: -1.220 local terms energy: -163.558380 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -525.284793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.984095 (E_RNA) where: Base-Base interactions energy: -370.479 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.399 local terms energy: -160.105703 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -527.679874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.679874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.743181 (E_RNA) where: Base-Base interactions energy: -375.178 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.157 local terms energy: -158.408310 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -488.188844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.188844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.508421 (E_RNA) where: Base-Base interactions energy: -339.180 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.826 local terms energy: -155.502940 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -42.418 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -467.016444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.016444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.492445 (E_RNA) where: Base-Base interactions energy: -334.079 where: short stacking energy: -147.805 Base-Backbone interact. energy: 0.107 local terms energy: -136.521348 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -489.576107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.576107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.753068 (E_RNA) where: Base-Base interactions energy: -357.249 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.028 local terms energy: -136.476381 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -42.899 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -465.012524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.012524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.190324 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -132.698 Base-Backbone interact. energy: -0.231 local terms energy: -139.335163 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -430.160192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.160192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.178876 (E_RNA) where: Base-Base interactions energy: -304.124 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.202 local terms energy: -130.852746 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -32.352 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -421.666421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.666421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.459885 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.432 local terms energy: -121.111712 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -388.594401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.594401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.187465 (E_RNA) where: Base-Base interactions energy: -271.300 where: short stacking energy: -111.027 Base-Backbone interact. energy: -1.492 local terms energy: -122.395936 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -533.093623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.093623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.334287 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -158.810 Base-Backbone interact. energy: 0.296 local terms energy: -162.812879 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.451 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: 122 Temperature: 0.950000 Total energy: -522.847714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.847714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.505110 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.193 local terms energy: -155.220609 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -43.778 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -516.721227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.721227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.956441 (E_RNA) where: Base-Base interactions energy: -363.742 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.287 local terms energy: -158.926944 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -483.374924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.374924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.492428 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.274 local terms energy: -158.632642 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -486.481054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.481054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.293762 (E_RNA) where: Base-Base interactions energy: -353.824 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.160 local terms energy: -138.309672 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -47.282 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -447.599679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.599679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.259656 (E_RNA) where: Base-Base interactions energy: -310.363 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.873 local terms energy: -139.024203 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -463.908495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.908495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.874406 (E_RNA) where: Base-Base interactions energy: -332.615 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.141 local terms energy: -140.118823 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 8.966 (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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -392.051765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.051765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.406781 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -112.073 Base-Backbone interact. energy: -1.159 local terms energy: -119.114160 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -415.956061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.956061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.833886 (E_RNA) where: Base-Base interactions energy: -295.955 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.457 local terms energy: -126.422141 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -29.743 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -392.068552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.068552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.234274 (E_RNA) where: Base-Base interactions energy: -265.461 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.318 local terms energy: -131.455147 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -534.806426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252083 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.043 local terms energy: -174.765601 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -538.137177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.137177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.939608 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -169.460 Base-Backbone interact. energy: -1.352 local terms energy: -170.868879 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -504.066709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.706062 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.018 local terms energy: -149.931356 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -40.976 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -482.793300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.793300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693068 (E_RNA) where: Base-Base interactions energy: -347.347 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.722 local terms energy: -140.624426 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -475.927376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.508464 (E_RNA) where: Base-Base interactions energy: -345.924 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.044 local terms energy: -136.539829 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 6.581 (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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -467.455745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.910368 (E_RNA) where: Base-Base interactions energy: -331.464 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.580 local terms energy: -141.866543 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -37.942 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -437.530123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.530123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.586984 (E_RNA) where: Base-Base interactions energy: -302.910 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.275 local terms energy: -139.401730 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -41.011 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -419.878915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.878915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.171475 (E_RNA) where: Base-Base interactions energy: -286.424 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.400 local terms energy: -135.347526 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -386.895112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.895112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.249048 (E_RNA) where: Base-Base interactions energy: -264.890 where: short stacking energy: -107.334 Base-Backbone interact. energy: 0.718 local terms energy: -126.076316 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 3.354 (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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -401.389563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.389563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.967383 (E_RNA) where: Base-Base interactions energy: -292.956 where: short stacking energy: -115.494 Base-Backbone interact. energy: -0.386 local terms energy: -112.625393 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -30.863 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -538.529992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.362407 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.086 local terms energy: -173.608333 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -48.518 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: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -523.079427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.385536 (E_RNA) where: Base-Base interactions energy: -361.022 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.654 local terms energy: -166.710261 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -51.663 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -511.024711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.413684 (E_RNA) where: Base-Base interactions energy: -355.394 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.039 local terms energy: -162.980422 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -45.639 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -506.350895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.350895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.664008 (E_RNA) where: Base-Base interactions energy: -354.020 where: short stacking energy: -143.556 Base-Backbone interact. energy: -1.329 local terms energy: -157.315479 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -473.261068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.261068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.101525 (E_RNA) where: Base-Base interactions energy: -332.036 where: short stacking energy: -144.559 Base-Backbone interact. energy: -1.393 local terms energy: -147.672248 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -39.828 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -454.387837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.387837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.787317 (E_RNA) where: Base-Base interactions energy: -328.029 where: short stacking energy: -141.029 Base-Backbone interact. energy: -1.109 local terms energy: -131.648624 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -32.432 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -445.360826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.360826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.785616 (E_RNA) where: Base-Base interactions energy: -299.823 where: short stacking energy: -127.649 Base-Backbone interact. energy: -0.915 local terms energy: -154.048087 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 9.425 (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: 124 Temperature: 1.250000 Total energy: -417.711310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.711310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.424655 (E_RNA) where: Base-Base interactions energy: -298.030 where: short stacking energy: -122.221 Base-Backbone interact. energy: -0.222 local terms energy: -127.172798 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -33.853 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -427.266142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.266142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.212792 (E_RNA) where: Base-Base interactions energy: -301.249 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.225 local terms energy: -134.738704 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 8.947 (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: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -372.767231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.767231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.701982 (E_RNA) where: Base-Base interactions energy: -249.506 where: short stacking energy: -95.012 Base-Backbone interact. energy: -0.930 local terms energy: -123.265356 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -540.762027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.762027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119524 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -167.246 Base-Backbone interact. energy: -1.177 local terms energy: -162.937349 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -524.949195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.949195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.247152 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.074 local terms energy: -164.332693 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -42.449 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -516.341606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.341606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452055 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.744 local terms energy: -160.645156 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.060 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: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -498.455125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.705227 (E_RNA) where: Base-Base interactions energy: -350.676 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.083 local terms energy: -153.946647 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -465.654605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.654605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.307851 (E_RNA) where: Base-Base interactions energy: -334.754 where: short stacking energy: -134.624 Base-Backbone interact. energy: 0.012 local terms energy: -136.565838 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -40.614 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -459.379286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377458 (E_RNA) where: Base-Base interactions energy: -314.984 where: short stacking energy: -141.539 Base-Backbone interact. energy: -1.688 local terms energy: -148.705727 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -40.614 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -451.490973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.490973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.327354 (E_RNA) where: Base-Base interactions energy: -313.382 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.081 local terms energy: -142.864189 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -435.727687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.727687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.574541 (E_RNA) where: Base-Base interactions energy: -313.055 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.192 local terms energy: -130.327147 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 7.847 (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: 125 Temperature: 1.300000 Total energy: -429.914387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.914387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.421273 (E_RNA) where: Base-Base interactions energy: -313.964 where: short stacking energy: -125.317 Base-Backbone interact. energy: -0.201 local terms energy: -120.256071 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -33.726 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -359.880314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.880314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.264528 (E_RNA) where: Base-Base interactions energy: -247.479 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.367 local terms energy: -114.418159 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -537.200643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.200643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.330535 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.070 local terms energy: -168.788073 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.355 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: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -520.007353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.007353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.474749 (E_RNA) where: Base-Base interactions energy: -358.886 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.003 local terms energy: -167.586353 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -508.426830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096395 (E_RNA) where: Base-Base interactions energy: -358.375 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.347 local terms energy: -154.374829 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -44.495 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -498.183619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.135139 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.137 local terms energy: -148.667557 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -481.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.107598 (E_RNA) where: Base-Base interactions energy: -343.502 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.175 local terms energy: -144.430820 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 6.641 (S_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: 126 Temperature: 1.150000 Total energy: -435.571816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.571816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.435108 (E_RNA) where: Base-Base interactions energy: -300.004 where: short stacking energy: -129.628 Base-Backbone interact. energy: -0.619 local terms energy: -140.812337 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -444.799037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.799037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.299524 (E_RNA) where: Base-Base interactions energy: -310.189 where: short stacking energy: -136.245 Base-Backbone interact. energy: 1.109 local terms energy: -143.220021 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -411.179169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.179169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.912419 (E_RNA) where: Base-Base interactions energy: -284.298 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.273 local terms energy: -129.341553 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 2.733 (S_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: 126 Temperature: 1.300000 Total energy: -423.876507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.876507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.186471 (E_RNA) where: Base-Base interactions energy: -297.371 where: short stacking energy: -128.289 Base-Backbone interact. energy: -0.635 local terms energy: -133.180811 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -35.175 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -357.070876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.070876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.997055 (E_RNA) where: Base-Base interactions energy: -236.535 where: short stacking energy: -102.749 Base-Backbone interact. energy: -0.818 local terms energy: -125.643493 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -535.201330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.201330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.693630 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.337 local terms energy: -155.056108 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -513.101320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.101320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.509654 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.431 local terms energy: -156.737839 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -46.473 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -515.740591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.740591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372864 (E_RNA) where: Base-Base interactions energy: -364.169 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.639 local terms energy: -156.564719 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -43.971 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -496.617640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.601731 (E_RNA) where: Base-Base interactions energy: -348.892 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.595 local terms energy: -154.114756 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -468.180291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.180291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.799479 (E_RNA) where: Base-Base interactions energy: -330.386 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.216 local terms energy: -144.197043 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -43.097 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: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -453.381429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.381429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.866123 (E_RNA) where: Base-Base interactions energy: -313.768 where: short stacking energy: -121.448 Base-Backbone interact. energy: -0.410 local terms energy: -143.687474 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -447.400993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.400993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.322189 (E_RNA) where: Base-Base interactions energy: -313.594 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.346 local terms energy: -139.381625 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -38.379 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -452.790092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.790092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.105065 (E_RNA) where: Base-Base interactions energy: -319.490 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.239 local terms energy: -139.376482 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -40.578 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -455.794151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.794151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.849534 (E_RNA) where: Base-Base interactions energy: -323.569 where: short stacking energy: -130.866 Base-Backbone interact. energy: -0.896 local terms energy: -137.384940 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.214 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -390.741135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.741135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.893586 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.226 local terms energy: -139.817755 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -548.931862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.931862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456456 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -165.316 Base-Backbone interact. energy: -1.447 local terms energy: -169.095334 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.992 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -532.568277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.568277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970122 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.211 local terms energy: -163.972180 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -47.572 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -525.543702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548747 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.241 local terms energy: -161.253673 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.196 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -502.067842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.067842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.941977 (E_RNA) where: Base-Base interactions energy: -355.502 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.584 local terms energy: -150.855965 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -496.765947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.765947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723707 (E_RNA) where: Base-Base interactions energy: -346.581 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.459 local terms energy: -156.683820 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -469.031411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.031411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.163846 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.240 local terms energy: -149.494315 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -43.058 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -468.874064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.874064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.604533 (E_RNA) where: Base-Base interactions energy: -323.435 where: short stacking energy: -138.844 Base-Backbone interact. energy: -0.009 local terms energy: -150.159591 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -46.764 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: 128 Temperature: 1.250000 Total energy: -451.225921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.225921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.163259 (E_RNA) where: Base-Base interactions energy: -302.665 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.165 local terms energy: -154.333375 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -41.597 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -398.251138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.251138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.376917 (E_RNA) where: Base-Base interactions energy: -266.688 where: short stacking energy: -126.696 Base-Backbone interact. energy: 0.349 local terms energy: -134.037608 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -378.267899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.267899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.157355 (E_RNA) where: Base-Base interactions energy: -257.069 where: short stacking energy: -112.437 Base-Backbone interact. energy: -0.720 local terms energy: -122.368087 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -545.195880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.195880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.416757 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.124 local terms energy: -161.160254 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -522.787902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.335489 (E_RNA) where: Base-Base interactions energy: -356.999 where: short stacking energy: -145.432 Base-Backbone interact. energy: -1.836 local terms energy: -167.500748 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -47.047 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) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -511.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.090146 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.709 local terms energy: -157.787563 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -483.561986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.561986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.310943 (E_RNA) where: Base-Base interactions energy: -343.032 where: short stacking energy: -145.478 Base-Backbone interact. energy: -1.053 local terms energy: -145.226107 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -487.906284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.602456 (E_RNA) where: Base-Base interactions energy: -349.870 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.611 local terms energy: -143.121503 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -447.365949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.365949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.505145 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.367 local terms energy: -140.933658 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -461.264903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.264903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.528326 (E_RNA) where: Base-Base interactions energy: -327.746 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.272 local terms energy: -138.510197 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -40.552 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -452.237007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.237007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.075661 (E_RNA) where: Base-Base interactions energy: -313.994 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.062 local terms energy: -142.019513 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -34.573 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -426.306403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.306403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.358229 (E_RNA) where: Base-Base interactions energy: -299.223 where: short stacking energy: -119.059 Base-Backbone interact. energy: -0.392 local terms energy: -132.743969 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -401.622855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.622855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.959798 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.917 local terms energy: -127.506612 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 3.337 (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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -543.997322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125758 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.289 local terms energy: -160.373035 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -518.616286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.159140 (E_RNA) where: Base-Base interactions energy: -367.140 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.186 local terms energy: -157.833792 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.074 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -517.040919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.040919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.311455 (E_RNA) where: Base-Base interactions energy: -361.796 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.160 local terms energy: -162.356120 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -498.828794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.674722 (E_RNA) where: Base-Base interactions energy: -348.595 where: short stacking energy: -148.863 Base-Backbone interact. energy: 0.092 local terms energy: -156.171853 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 5.846 (S_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: 130 Temperature: 1.100000 Total energy: -488.923106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.923106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331068 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.596 local terms energy: -150.499705 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -454.292967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.292967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.090674 (E_RNA) where: Base-Base interactions energy: -318.792 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.167 local terms energy: -142.131789 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -452.208041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.208041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.863357 (E_RNA) where: Base-Base interactions energy: -316.287 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.036 local terms energy: -144.539634 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -446.385632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.660422 (E_RNA) where: Base-Base interactions energy: -313.255 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.082 local terms energy: -139.323652 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -45.004 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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -431.887408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.887408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.131263 (E_RNA) where: Base-Base interactions energy: -313.155 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.791 local terms energy: -123.184890 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -36.454 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -373.726989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.726989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.503574 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.973 local terms energy: -113.326925 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -28.699 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -543.857576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.857576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209254 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.111 local terms energy: -158.590425 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.238 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -526.202394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.202394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628555 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.426 local terms energy: -161.442063 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -46.802 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -506.698981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.698981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098525 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -142.297 Base-Backbone interact. energy: -1.240 local terms energy: -151.494836 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -500.136066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.136066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.976657 (E_RNA) where: Base-Base interactions energy: -356.162 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.028 local terms energy: -150.785974 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -461.019669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.019669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921503 (E_RNA) where: Base-Base interactions energy: -321.224 where: short stacking energy: -136.780 Base-Backbone interact. energy: 2.340 local terms energy: -147.037334 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -34.664 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: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -458.128346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.128346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.979698 (E_RNA) where: Base-Base interactions energy: -322.268 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.700 local terms energy: -142.011724 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -442.748715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.748715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.013742 (E_RNA) where: Base-Base interactions energy: -312.615 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.609 local terms energy: -137.790272 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -413.310279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.310279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.436289 (E_RNA) where: Base-Base interactions energy: -282.259 where: short stacking energy: -123.908 Base-Backbone interact. energy: 0.482 local terms energy: -137.658876 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -34.418 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -428.211433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.684642 (E_RNA) where: Base-Base interactions energy: -307.756 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.435 local terms energy: -126.493735 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -31.434 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -378.499257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.499257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.100726 (E_RNA) where: Base-Base interactions energy: -252.046 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.313 local terms energy: -127.741729 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -527.157490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.157490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.992575 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.180 local terms energy: -156.491900 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -528.947356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.947356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.832496 (E_RNA) where: Base-Base interactions energy: -385.341 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.720 local terms energy: -149.771423 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -510.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978459 (E_RNA) where: Base-Base interactions energy: -358.784 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.014 local terms energy: -156.180903 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -45.715 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: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -513.328113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.328113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.835301 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.847 local terms energy: -150.068688 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 11.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -483.446156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.446156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.884076 (E_RNA) where: Base-Base interactions energy: -340.295 where: short stacking energy: -144.845 Base-Backbone interact. energy: -0.291 local terms energy: -146.297928 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -465.487514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.487514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678557 (E_RNA) where: Base-Base interactions energy: -324.482 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.576 local terms energy: -144.620246 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -431.819396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.819396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.691311 (E_RNA) where: Base-Base interactions energy: -296.197 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.962 local terms energy: -140.532721 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -32.819 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -434.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.073105 (E_RNA) where: Base-Base interactions energy: -302.608 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.418 local terms energy: -138.046571 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -443.974380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.974380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.197498 (E_RNA) where: Base-Base interactions energy: -330.916 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.054 local terms energy: -121.227055 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -362.415036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.415036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.096880 (E_RNA) where: Base-Base interactions energy: -243.544 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.197 local terms energy: -120.355225 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -27.292 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -546.893896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824438 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.156 local terms energy: -167.960016 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -526.964515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.964515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.464734 (E_RNA) where: Base-Base interactions energy: -382.562 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.605 local terms energy: -151.297725 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -522.176317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.665026 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -152.827 Base-Backbone interact. energy: -1.415 local terms energy: -154.010154 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -501.766268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.766268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801054 (E_RNA) where: Base-Base interactions energy: -352.615 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.482 local terms energy: -154.703920 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.349 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -497.372813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.372813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.588131 (E_RNA) where: Base-Base interactions energy: -361.349 where: short stacking energy: -136.773 Base-Backbone interact. energy: -1.390 local terms energy: -145.849940 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 11.215 (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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -467.759634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.990075 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.007 local terms energy: -153.400558 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -436.756505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.756505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.510735 (E_RNA) where: Base-Base interactions energy: -321.833 where: short stacking energy: -125.570 Base-Backbone interact. energy: -1.212 local terms energy: -120.466494 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -33.198 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -434.947100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.947100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.163069 (E_RNA) where: Base-Base interactions energy: -311.678 where: short stacking energy: -126.251 Base-Backbone interact. energy: -0.492 local terms energy: -128.992582 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -396.281388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.281388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.883603 (E_RNA) where: Base-Base interactions energy: -280.941 where: short stacking energy: -105.356 Base-Backbone interact. energy: -0.110 local terms energy: -119.832803 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -27.689 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -368.487673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.487673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.912282 (E_RNA) where: Base-Base interactions energy: -262.433 where: short stacking energy: -107.664 Base-Backbone interact. energy: -0.246 local terms energy: -107.233050 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -21.237 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -535.694845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.694845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660280 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.137 local terms energy: -162.819639 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -522.337227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.337227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419385 (E_RNA) where: Base-Base interactions energy: -367.823 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.021 local terms energy: -159.575206 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -502.237066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.237066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903108 (E_RNA) where: Base-Base interactions energy: -357.916 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.315 local terms energy: -148.672220 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -529.845225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031169 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.091 local terms energy: -166.606479 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -481.144366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.144366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.768233 (E_RNA) where: Base-Base interactions energy: -328.399 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.375 local terms energy: -157.994843 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -463.246283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.246283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.346797 (E_RNA) where: Base-Base interactions energy: -324.508 where: short stacking energy: -140.990 Base-Backbone interact. energy: 2.023 local terms energy: -145.862124 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -47.191 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -431.520817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.606367 (E_RNA) where: Base-Base interactions energy: -309.262 where: short stacking energy: -123.872 Base-Backbone interact. energy: -1.291 local terms energy: -129.054109 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -423.891267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.891267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.310246 (E_RNA) where: Base-Base interactions energy: -299.699 where: short stacking energy: -123.185 Base-Backbone interact. energy: -1.458 local terms energy: -127.153675 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -27.869 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -428.810677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.810677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.708451 (E_RNA) where: Base-Base interactions energy: -304.623 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.219 local terms energy: -129.866415 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -30.737 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -410.801997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.801997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.757414 (E_RNA) where: Base-Base interactions energy: -292.922 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.308 local terms energy: -122.526998 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -35.097 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -533.750920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.750920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058742 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -158.894 Base-Backbone interact. energy: 0.371 local terms energy: -161.773873 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -540.904896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.904896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.353970 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.581 local terms energy: -166.048966 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -45.516 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -509.811266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.811266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.940471 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.457 local terms energy: -161.187036 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -517.585605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.585605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.390314 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.255 local terms energy: -160.606216 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -45.065 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -452.823300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.823300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.315918 (E_RNA) where: Base-Base interactions energy: -312.771 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.071 local terms energy: -145.473858 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -39.581 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -437.548046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.548046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.696457 (E_RNA) where: Base-Base interactions energy: -317.546 where: short stacking energy: -115.436 Base-Backbone interact. energy: -1.090 local terms energy: -125.060544 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -31.528 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -444.093631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.093631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.000165 (E_RNA) where: Base-Base interactions energy: -311.982 where: short stacking energy: -124.450 Base-Backbone interact. energy: -0.441 local terms energy: -139.577108 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -37.746 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -434.763265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.763265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.748945 (E_RNA) where: Base-Base interactions energy: -315.965 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.053 local terms energy: -125.730346 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -33.608 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -402.653847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.653847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.225116 (E_RNA) where: Base-Base interactions energy: -281.519 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.350 local terms energy: -129.355700 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -432.433554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.433554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.475828 (E_RNA) where: Base-Base interactions energy: -313.887 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.089 local terms energy: -123.500109 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -543.140902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919100 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.111 local terms energy: -163.225374 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -536.966653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.966653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716441 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.110 local terms energy: -171.218503 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -47.006 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -516.227199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.227199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.385446 (E_RNA) where: Base-Base interactions energy: -355.036 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.844 local terms energy: -165.505558 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -503.510933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.856977 (E_RNA) where: Base-Base interactions energy: -348.435 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.590 local terms energy: -160.831933 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -47.450 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: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -478.214260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.214260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.607244 (E_RNA) where: Base-Base interactions energy: -329.158 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.363 local terms energy: -156.086048 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -41.993 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -442.813290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.813290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.068872 (E_RNA) where: Base-Base interactions energy: -301.417 where: short stacking energy: -130.046 Base-Backbone interact. energy: -0.223 local terms energy: -146.429067 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -432.715766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.715766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.015211 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.952 local terms energy: -138.939957 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -427.850383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.850383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.921523 (E_RNA) where: Base-Base interactions energy: -299.504 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.191 local terms energy: -134.226431 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -31.050 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -415.532502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.532502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.490119 (E_RNA) where: Base-Base interactions energy: -276.174 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.409 local terms energy: -145.906453 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -407.102224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.102224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.251575 (E_RNA) where: Base-Base interactions energy: -281.182 where: short stacking energy: -118.680 Base-Backbone interact. energy: 0.377 local terms energy: -134.446950 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -548.530521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563324 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.209 local terms energy: -163.970373 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -532.992265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243292 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.314 local terms energy: -164.011604 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -505.615944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.615944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653601 (E_RNA) where: Base-Base interactions energy: -352.216 where: short stacking energy: -155.033 Base-Backbone interact. energy: -1.224 local terms energy: -155.213773 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -49.364 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: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -507.639416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.639416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.487141 (E_RNA) where: Base-Base interactions energy: -366.416 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.698 local terms energy: -145.373297 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -499.195510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.195510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.432347 (E_RNA) where: Base-Base interactions energy: -347.556 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.599 local terms energy: -159.277749 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.794 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -486.698202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.698202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502602 (E_RNA) where: Base-Base interactions energy: -346.823 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.331 local terms energy: -147.349108 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -452.236177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.236177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846298 (E_RNA) where: Base-Base interactions energy: -304.774 where: short stacking energy: -120.811 Base-Backbone interact. energy: -1.485 local terms energy: -153.586668 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -450.406489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.406489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.612155 (E_RNA) where: Base-Base interactions energy: -316.034 where: short stacking energy: -131.778 Base-Backbone interact. energy: 0.409 local terms energy: -139.987429 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -41.598 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -411.080925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.080925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.831279 (E_RNA) where: Base-Base interactions energy: -302.444 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.858 local terms energy: -112.529222 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -21.388 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -430.424358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.424358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.674842 (E_RNA) where: Base-Base interactions energy: -293.948 where: short stacking energy: -132.760 Base-Backbone interact. energy: 0.835 local terms energy: -145.561929 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.428 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -541.572672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.572672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748018 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.745 local terms energy: -160.958177 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.773 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -528.772614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.772614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.650188 (E_RNA) where: Base-Base interactions energy: -372.143 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.716 local terms energy: -160.791036 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -517.954056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.954056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283477 (E_RNA) where: Base-Base interactions energy: -361.049 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.380 local terms energy: -161.854056 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.833 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -510.985715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.985715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381256 (E_RNA) where: Base-Base interactions energy: -362.754 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.143 local terms energy: -154.484008 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -40.306 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -505.462155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.462155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.033712 (E_RNA) where: Base-Base interactions energy: -352.437 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.062 local terms energy: -159.534753 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -456.331583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.331583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.692791 (E_RNA) where: Base-Base interactions energy: -318.608 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.173 local terms energy: -143.911775 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -40.985 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -449.281900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.281900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833536 (E_RNA) where: Base-Base interactions energy: -311.454 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.611 local terms energy: -142.768645 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -439.661887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.661887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655084 (E_RNA) where: Base-Base interactions energy: -303.253 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.116 local terms energy: -143.285165 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 6.993 (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: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -420.862867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.862867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.436916 (E_RNA) where: Base-Base interactions energy: -301.455 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.023 local terms energy: -125.959157 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -33.360 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -401.986671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.986671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.760212 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.887 local terms energy: -112.282981 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -542.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490165 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.425 local terms energy: -164.851997 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -44.775 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -529.457778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.457778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.029136 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.113 local terms energy: -150.057278 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -515.496976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.496976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.774644 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.093 local terms energy: -152.266401 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -507.374747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.374747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.243512 (E_RNA) where: Base-Base interactions energy: -361.981 where: short stacking energy: -160.261 Base-Backbone interact. energy: 0.296 local terms energy: -151.558465 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -487.270620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.270620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.014107 (E_RNA) where: Base-Base interactions energy: -338.356 where: short stacking energy: -146.366 Base-Backbone interact. energy: -0.162 local terms energy: -154.496739 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -51.462 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -461.484423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.484423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.184270 (E_RNA) where: Base-Base interactions energy: -312.682 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.877 local terms energy: -153.625696 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -42.799 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: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -449.281140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.281140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.962079 (E_RNA) where: Base-Base interactions energy: -315.610 where: short stacking energy: -146.081 Base-Backbone interact. energy: -0.526 local terms energy: -136.825801 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -437.036652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.036652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.418864 (E_RNA) where: Base-Base interactions energy: -302.292 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.060 local terms energy: -143.067140 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -36.814 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -419.241057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.241057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.670933 (E_RNA) where: Base-Base interactions energy: -298.557 where: short stacking energy: -126.046 Base-Backbone interact. energy: -1.018 local terms energy: -124.096378 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -380.810811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.157511 (E_RNA) where: Base-Base interactions energy: -270.623 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.269 local terms energy: -115.265612 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 5.347 (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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -536.031809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.031809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385181 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.181 local terms energy: -173.930280 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -536.453050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.453050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899593 (E_RNA) where: Base-Base interactions energy: -375.872 where: short stacking energy: -146.249 Base-Backbone interact. energy: 0.153 local terms energy: -164.180560 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -46.634 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: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -513.885987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.157213 (E_RNA) where: Base-Base interactions energy: -365.993 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.470 local terms energy: -154.694472 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -503.291918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.291918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.905586 (E_RNA) where: Base-Base interactions energy: -359.337 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.705 local terms energy: -150.862957 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -479.556305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.556305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.203248 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -139.710 Base-Backbone interact. energy: -1.128 local terms energy: -152.168590 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.277 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -465.279459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.279459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.082323 (E_RNA) where: Base-Base interactions energy: -319.198 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.463 local terms energy: -151.421089 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -41.535 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -461.511189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.511189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.900922 (E_RNA) where: Base-Base interactions energy: -335.090 where: short stacking energy: -144.112 Base-Backbone interact. energy: -1.226 local terms energy: -131.585063 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -39.874 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -451.192424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.192424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.036050 (E_RNA) where: Base-Base interactions energy: -307.568 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.459 local terms energy: -148.009012 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -414.361593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.361593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.686520 (E_RNA) where: Base-Base interactions energy: -287.813 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.584 local terms energy: -133.289573 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -36.252 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: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -340.949182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.949182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.433961 (E_RNA) where: Base-Base interactions energy: -235.854 where: short stacking energy: -104.954 Base-Backbone interact. energy: 0.739 local terms energy: -111.319110 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -541.958568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.958568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450184 (E_RNA) where: Base-Base interactions energy: -386.788 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.132 local terms energy: -161.529944 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -522.454097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.454097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940298 (E_RNA) where: Base-Base interactions energy: -366.090 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.008 local terms energy: -161.842387 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.518 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: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -497.122411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.122411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.553671 (E_RNA) where: Base-Base interactions energy: -348.966 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.216 local terms energy: -154.371748 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.290 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: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -484.883479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.883479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752647 (E_RNA) where: Base-Base interactions energy: -333.159 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.074 local terms energy: -156.519655 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -37.843 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -498.913421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.913421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.943102 (E_RNA) where: Base-Base interactions energy: -353.582 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.621 local terms energy: -151.740014 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -46.514 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -470.550733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.550733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.744788 (E_RNA) where: Base-Base interactions energy: -330.529 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.530 local terms energy: -145.685274 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -43.863 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -469.274427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.860881 (E_RNA) where: Base-Base interactions energy: -315.058 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.002 local terms energy: -157.800905 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -457.698818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.698818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.866062 (E_RNA) where: Base-Base interactions energy: -327.315 where: short stacking energy: -139.199 Base-Backbone interact. energy: -2.446 local terms energy: -131.105131 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -40.955 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -404.897571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.897571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.256457 (E_RNA) where: Base-Base interactions energy: -283.029 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.406 local terms energy: -122.821685 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -36.233 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -375.955116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.955116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.060196 (E_RNA) where: Base-Base interactions energy: -254.168 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.842 local terms energy: -124.049752 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -540.749609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.749609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.854456 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.398 local terms energy: -174.121832 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -513.416187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.416187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.993203 (E_RNA) where: Base-Base interactions energy: -352.192 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.039 local terms energy: -168.762344 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -503.635632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.635632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.140280 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -143.587 Base-Backbone interact. energy: -1.273 local terms energy: -158.876765 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -493.867791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.867791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.699401 (E_RNA) where: Base-Base interactions energy: -357.077 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.204 local terms energy: -144.418583 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.331 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -496.929624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.929624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.949082 (E_RNA) where: Base-Base interactions energy: -350.272 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.097 local terms energy: -150.580069 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -467.380418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.380418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.988933 (E_RNA) where: Base-Base interactions energy: -337.359 where: short stacking energy: -136.918 Base-Backbone interact. energy: 0.624 local terms energy: -136.253914 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -459.126004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.126004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.243263 (E_RNA) where: Base-Base interactions energy: -329.758 where: short stacking energy: -149.423 Base-Backbone interact. energy: -1.443 local terms energy: -135.041838 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -425.072404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.072404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.482773 (E_RNA) where: Base-Base interactions energy: -310.611 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.342 local terms energy: -119.530132 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -421.006330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.006330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.125668 (E_RNA) where: Base-Base interactions energy: -290.667 where: short stacking energy: -120.708 Base-Backbone interact. energy: -1.216 local terms energy: -132.242001 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -30.083 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -369.408750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.408750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.817615 (E_RNA) where: Base-Base interactions energy: -264.430 where: short stacking energy: -118.432 Base-Backbone interact. energy: -1.647 local terms energy: -104.741047 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -537.839577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277369 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.140 local terms energy: -156.303820 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -44.130 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -511.052571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.052571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.241161 (E_RNA) where: Base-Base interactions energy: -351.099 where: short stacking energy: -146.557 Base-Backbone interact. energy: 0.108 local terms energy: -163.250240 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -488.516342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.516342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.454526 (E_RNA) where: Base-Base interactions energy: -343.482 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.737 local terms energy: -150.235646 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -488.397990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.397990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.408388 (E_RNA) where: Base-Base interactions energy: -340.310 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.055 local terms energy: -152.043451 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -42.723 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -480.854369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.854369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.940931 (E_RNA) where: Base-Base interactions energy: -352.494 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.279 local terms energy: -134.168009 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.837 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -479.994139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.994139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.324729 (E_RNA) where: Base-Base interactions energy: -333.568 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.199 local terms energy: -152.557723 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -44.292 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -467.061927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.294971 (E_RNA) where: Base-Base interactions energy: -337.590 where: short stacking energy: -131.867 Base-Backbone interact. energy: 0.412 local terms energy: -137.116491 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -425.562997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.562997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.906871 (E_RNA) where: Base-Base interactions energy: -294.054 where: short stacking energy: -133.241 Base-Backbone interact. energy: 1.335 local terms energy: -134.188091 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -419.040900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.040900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.485358 (E_RNA) where: Base-Base interactions energy: -308.378 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.834 local terms energy: -115.274100 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -30.988 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -392.038487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.344914 (E_RNA) where: Base-Base interactions energy: -287.940 where: short stacking energy: -106.975 Base-Backbone interact. energy: 0.879 local terms energy: -108.284216 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -25.772 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -532.677021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.677021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.113794 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.258 local terms energy: -148.532666 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -530.797442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.797442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.145352 (E_RNA) where: Base-Base interactions energy: -374.728 where: short stacking energy: -156.797 Base-Backbone interact. energy: -1.064 local terms energy: -160.353224 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.799 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -499.103972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.280582 (E_RNA) where: Base-Base interactions energy: -347.275 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.002 local terms energy: -157.004005 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -44.892 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: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -493.169762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.449656 (E_RNA) where: Base-Base interactions energy: -351.147 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.080 local terms energy: -149.222661 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -46.208 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: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -468.795434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.795434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.987782 (E_RNA) where: Base-Base interactions energy: -325.063 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.007 local terms energy: -151.917653 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.302 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -467.872169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.872169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.512991 (E_RNA) where: Base-Base interactions energy: -332.390 where: short stacking energy: -143.420 Base-Backbone interact. energy: -1.511 local terms energy: -139.611799 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -40.134 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -421.039784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.039784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.750798 (E_RNA) where: Base-Base interactions energy: -284.438 where: short stacking energy: -119.523 Base-Backbone interact. energy: 2.674 local terms energy: -140.986528 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -418.404114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.404114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.438168 (E_RNA) where: Base-Base interactions energy: -304.622 where: short stacking energy: -128.528 Base-Backbone interact. energy: -0.633 local terms energy: -120.182576 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -41.574 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -402.523227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.523227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.834914 (E_RNA) where: Base-Base interactions energy: -275.710 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.688 local terms energy: -129.436298 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -403.052442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.052442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.336064 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -122.565 Base-Backbone interact. energy: 0.906 local terms energy: -117.084943 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 3.284 (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: 145 Temperature: 0.900000 Total energy: -528.384388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.384388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.544222 (E_RNA) where: Base-Base interactions energy: -373.203 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.034 local terms energy: -160.306899 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 5.160 (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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -522.228389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.228389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.928214 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.387 local terms energy: -153.908330 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -44.934 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -494.931629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.931629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.820208 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.557 local terms energy: -156.662087 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -483.065416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.065416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.043853 (E_RNA) where: Base-Base interactions energy: -334.655 where: short stacking energy: -136.614 Base-Backbone interact. energy: 0.882 local terms energy: -157.270362 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -40.119 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -463.047135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.047135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.552850 (E_RNA) where: Base-Base interactions energy: -323.249 where: short stacking energy: -133.421 Base-Backbone interact. energy: -1.168 local terms energy: -142.135882 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -35.750 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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -465.764276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.764276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.446988 (E_RNA) where: Base-Base interactions energy: -335.230 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.282 local terms energy: -137.934650 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -44.286 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -447.214862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.214862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.574320 (E_RNA) where: Base-Base interactions energy: -318.898 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.376 local terms energy: -134.299968 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -40.515 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -415.583160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.583160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.098114 (E_RNA) where: Base-Base interactions energy: -284.987 where: short stacking energy: -134.887 Base-Backbone interact. energy: 0.786 local terms energy: -132.897391 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -414.174044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.174044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.152869 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.490 local terms energy: -131.111438 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -422.646260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.646260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.712410 (E_RNA) where: Base-Base interactions energy: -298.323 where: short stacking energy: -126.962 Base-Backbone interact. energy: -0.141 local terms energy: -131.247672 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.092 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -540.989548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.989548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.563064 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.495 local terms energy: -166.507542 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -48.900 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: 146 Temperature: 0.950000 Total energy: -523.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.558940 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.018 local terms energy: -155.831774 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -42.830 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -499.166036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.166036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.796282 (E_RNA) where: Base-Base interactions energy: -341.187 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.366 local terms energy: -164.242969 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -500.897790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.271580 (E_RNA) where: Base-Base interactions energy: -349.274 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.025 local terms energy: -159.972480 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -456.752336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.752336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.940286 (E_RNA) where: Base-Base interactions energy: -325.199 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.450 local terms energy: -135.291373 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -470.900419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.900419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.756564 (E_RNA) where: Base-Base interactions energy: -340.825 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.274 local terms energy: -134.656933 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.735 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -444.354282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.354282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.204365 (E_RNA) where: Base-Base interactions energy: -309.662 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.207 local terms energy: -139.335640 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -35.280 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -433.698747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.698747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.656884 (E_RNA) where: Base-Base interactions energy: -312.629 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.147 local terms energy: -124.880864 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 3.958 (S_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: 146 Temperature: 1.300000 Total energy: -413.738613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.738613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.340800 (E_RNA) where: Base-Base interactions energy: -295.510 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.216 local terms energy: -124.615696 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -30.279 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -400.619175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.619175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.018242 (E_RNA) where: Base-Base interactions energy: -283.934 where: short stacking energy: -120.458 Base-Backbone interact. energy: 0.552 local terms energy: -124.636242 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -534.383265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.383265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.798962 (E_RNA) where: Base-Base interactions energy: -377.594 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.370 local terms energy: -161.835199 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -532.284845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885733 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.521 local terms energy: -155.146291 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -47.875 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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -506.683914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.683914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.034566 (E_RNA) where: Base-Base interactions energy: -362.303 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.132 local terms energy: -149.600453 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -39.080 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -489.448972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.448972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190861 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -151.538 Base-Backbone interact. energy: -1.093 local terms energy: -157.538627 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -501.394900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.394900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029686 (E_RNA) where: Base-Base interactions energy: -345.316 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.812 local terms energy: -160.901151 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -495.179798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.179798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.533950 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.012 local terms energy: -159.964150 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.068 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -449.428495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.428495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.474179 (E_RNA) where: Base-Base interactions energy: -327.735 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.145 local terms energy: -127.594329 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -31.570 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -448.210635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.210635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548489 (E_RNA) where: Base-Base interactions energy: -320.263 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.098 local terms energy: -135.187318 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 7.338 (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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -432.520189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.520189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.008752 (E_RNA) where: Base-Base interactions energy: -306.031 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.661 local terms energy: -132.316892 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -409.112578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.112578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.214370 (E_RNA) where: Base-Base interactions energy: -299.742 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.247 local terms energy: -114.225955 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -532.115457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.905234 (E_RNA) where: Base-Base interactions energy: -375.320 where: short stacking energy: -163.424 Base-Backbone interact. energy: 0.136 local terms energy: -162.721307 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -53.250 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -526.755523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.755523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844931 (E_RNA) where: Base-Base interactions energy: -372.327 where: short stacking energy: -166.353 Base-Backbone interact. energy: 0.549 local terms energy: -161.067553 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.705 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: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -508.976394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.976394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.226276 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.284 local terms energy: -149.229288 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -39.501 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -488.759528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.759528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.369800 (E_RNA) where: Base-Base interactions energy: -335.952 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.529 local terms energy: -158.888422 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -44.819 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -479.363322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.363322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.193574 (E_RNA) where: Base-Base interactions energy: -328.896 where: short stacking energy: -149.588 Base-Backbone interact. energy: -1.465 local terms energy: -155.831882 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -471.550716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.074409 (E_RNA) where: Base-Base interactions energy: -331.306 where: short stacking energy: -134.832 Base-Backbone interact. energy: -1.410 local terms energy: -146.358110 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 7.524 (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: 148 Temperature: 1.200000 Total energy: -455.864523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.864523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279660 (E_RNA) where: Base-Base interactions energy: -327.654 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.084 local terms energy: -137.541918 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 9.415 (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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -441.006467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.006467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.703697 (E_RNA) where: Base-Base interactions energy: -326.848 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.378 local terms energy: -121.477728 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -29.575 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -412.257242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.257242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.536428 (E_RNA) where: Base-Base interactions energy: -300.940 where: short stacking energy: -123.271 Base-Backbone interact. energy: -0.405 local terms energy: -117.191181 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -30.530 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -409.997636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.997636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.031517 (E_RNA) where: Base-Base interactions energy: -286.083 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.593 local terms energy: -128.355668 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -26.124 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -533.807097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.807097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.421664 (E_RNA) where: Base-Base interactions energy: -381.022 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.074 local terms energy: -158.324978 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -48.634 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -530.108380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.108380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.321923 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.436 local terms energy: -166.113264 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -498.329075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.329075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.657413 (E_RNA) where: Base-Base interactions energy: -344.884 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.720 local terms energy: -158.053210 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.043 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: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -482.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.423802 (E_RNA) where: Base-Base interactions energy: -329.031 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.643 local terms energy: -159.749766 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -462.688759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.688759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.699670 (E_RNA) where: Base-Base interactions energy: -323.367 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.187 local terms energy: -143.145187 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -39.178 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -470.836196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.836196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.227369 (E_RNA) where: Base-Base interactions energy: -347.376 where: short stacking energy: -136.933 Base-Backbone interact. energy: -0.231 local terms energy: -129.621041 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -430.225098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.225098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.055120 (E_RNA) where: Base-Base interactions energy: -291.186 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.078 local terms energy: -141.790750 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.273 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -435.052624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.052624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.506070 (E_RNA) where: Base-Base interactions energy: -310.219 where: short stacking energy: -128.628 Base-Backbone interact. energy: -1.166 local terms energy: -131.120532 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -37.992 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -425.320269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.320269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.406528 (E_RNA) where: Base-Base interactions energy: -308.213 where: short stacking energy: -127.551 Base-Backbone interact. energy: -0.447 local terms energy: -122.745825 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -393.941124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.332517 (E_RNA) where: Base-Base interactions energy: -265.639 where: short stacking energy: -123.493 Base-Backbone interact. energy: -0.785 local terms energy: -132.908085 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -532.421375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712990 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.157 local terms energy: -163.460081 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -47.650 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: 150 Temperature: 0.950000 Total energy: -531.024299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.024299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499436 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -161.391 Base-Backbone interact. energy: 1.615 local terms energy: -161.121669 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -49.129 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -517.331917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.009147 (E_RNA) where: Base-Base interactions energy: -364.970 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.354 local terms energy: -157.685488 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -517.869387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.869387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.739718 (E_RNA) where: Base-Base interactions energy: -368.590 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.076 local terms energy: -154.073295 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -458.457538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.457538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.440661 (E_RNA) where: Base-Base interactions energy: -324.393 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.673 local terms energy: -139.374489 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -36.794 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: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -449.892937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.892937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.473475 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -137.541 Base-Backbone interact. energy: -1.274 local terms energy: -139.632127 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -422.842769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.842769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.601842 (E_RNA) where: Base-Base interactions energy: -285.803 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.649 local terms energy: -138.149682 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -439.388300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.388300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.317840 (E_RNA) where: Base-Base interactions energy: -307.344 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.226 local terms energy: -140.747644 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -425.932916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.932916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.387297 (E_RNA) where: Base-Base interactions energy: -301.599 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.157 local terms energy: -130.631978 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -33.980 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: 150 Temperature: 1.350000 Total energy: -410.009285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.009285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.834494 (E_RNA) where: Base-Base interactions energy: -289.810 where: short stacking energy: -123.954 Base-Backbone interact. energy: 0.138 local terms energy: -123.162752 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -37.188 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -541.218707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.312316 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -156.321 Base-Backbone interact. energy: -1.241 local terms energy: -161.025016 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -46.010 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -520.942154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.942154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381768 (E_RNA) where: Base-Base interactions energy: -371.850 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.321 local terms energy: -154.210687 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -49.873 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -518.502010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670135 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.021 local terms energy: -150.025027 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -475.401536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.401536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.828325 (E_RNA) where: Base-Base interactions energy: -334.134 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.928 local terms energy: -147.766456 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 7.427 (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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -518.616096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.041496 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.657 local terms energy: -160.968593 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -452.116351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.116351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.977302 (E_RNA) where: Base-Base interactions energy: -306.937 where: short stacking energy: -132.581 Base-Backbone interact. energy: -0.787 local terms energy: -146.252871 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -38.763 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -448.741618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.741618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.385927 (E_RNA) where: Base-Base interactions energy: -324.549 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.463 local terms energy: -132.374561 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -420.138276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.138276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.061938 (E_RNA) where: Base-Base interactions energy: -290.201 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.010 local terms energy: -133.851259 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -410.078149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.078149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.608250 (E_RNA) where: Base-Base interactions energy: -288.521 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.165 local terms energy: -122.922759 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -31.280 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -386.821351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.037936 (E_RNA) where: Base-Base interactions energy: -262.609 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.038 local terms energy: -127.390493 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -528.954487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.727436 (E_RNA) where: Base-Base interactions energy: -365.128 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.873 local terms energy: -168.726900 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.269 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: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -531.752067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.889527 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.296 local terms energy: -160.514933 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -44.587 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -508.936742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.936742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.104160 (E_RNA) where: Base-Base interactions energy: -357.712 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.154 local terms energy: -156.238262 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -47.622 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -485.694771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.694771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901495 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.842 local terms energy: -146.025105 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -41.647 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: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -475.702288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.702288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.829283 (E_RNA) where: Base-Base interactions energy: -338.492 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.559 local terms energy: -141.777874 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -428.257302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.257302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.893640 (E_RNA) where: Base-Base interactions energy: -294.273 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.623 local terms energy: -135.997427 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -39.143 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -454.333337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.333337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.133681 (E_RNA) where: Base-Base interactions energy: -325.624 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.037 local terms energy: -136.472315 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -417.110627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.110627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.236665 (E_RNA) where: Base-Base interactions energy: -289.186 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.581 local terms energy: -132.469536 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -430.558801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.558801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.553312 (E_RNA) where: Base-Base interactions energy: -306.945 where: short stacking energy: -114.112 Base-Backbone interact. energy: 0.945 local terms energy: -125.553434 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -353.875487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.875487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.342800 (E_RNA) where: Base-Base interactions energy: -258.313 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.566 local terms energy: -101.463934 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -542.159186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095927 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.008 local terms energy: -166.139847 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.984 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -526.567196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.567196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985392 (E_RNA) where: Base-Base interactions energy: -361.275 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.622 local terms energy: -170.088803 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -512.867744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.867744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056316 (E_RNA) where: Base-Base interactions energy: -355.808 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.294 local terms energy: -162.954345 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -490.450913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.135763 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.223 local terms energy: -139.597132 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -34.848 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -484.663712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.191715 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -147.295 Base-Backbone interact. energy: 0.031 local terms energy: -141.597343 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -437.275645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.275645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.523018 (E_RNA) where: Base-Base interactions energy: -286.381 where: short stacking energy: -133.922 Base-Backbone interact. energy: 0.284 local terms energy: -153.425992 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -436.375072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.375072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.125235 (E_RNA) where: Base-Base interactions energy: -316.667 where: short stacking energy: -117.315 Base-Backbone interact. energy: -1.874 local terms energy: -122.584779 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -30.181 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -398.933312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.933312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.455409 (E_RNA) where: Base-Base interactions energy: -274.195 where: short stacking energy: -116.132 Base-Backbone interact. energy: -0.160 local terms energy: -126.100642 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -33.775 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: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -405.819617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.819617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.281798 (E_RNA) where: Base-Base interactions energy: -292.364 where: short stacking energy: -119.913 Base-Backbone interact. energy: 0.414 local terms energy: -119.331937 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -365.206134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.206134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.273298 (E_RNA) where: Base-Base interactions energy: -263.629 where: short stacking energy: -102.381 Base-Backbone interact. energy: -0.467 local terms energy: -104.176746 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 3.067 (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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -534.799284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953292 (E_RNA) where: Base-Base interactions energy: -377.958 where: short stacking energy: -162.714 Base-Backbone interact. energy: 0.731 local terms energy: -161.726720 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -536.584138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.584138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.177064 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.066 local terms energy: -164.502191 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.585 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: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -506.178728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.773978 (E_RNA) where: Base-Base interactions energy: -366.191 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.180 local terms energy: -145.402471 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -43.841 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -496.525353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.525353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.330938 (E_RNA) where: Base-Base interactions energy: -346.675 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.072 local terms energy: -157.583884 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -447.452674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.452674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.894152 (E_RNA) where: Base-Base interactions energy: -311.596 where: short stacking energy: -136.211 Base-Backbone interact. energy: 0.978 local terms energy: -138.275942 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -34.118 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -472.432207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.432207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608996 (E_RNA) where: Base-Base interactions energy: -351.228 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.281 local terms energy: -126.100449 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -34.107 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -442.935807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.935807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.102668 (E_RNA) where: Base-Base interactions energy: -312.675 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.261 local terms energy: -136.166334 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -373.043666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.043666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.720949 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -97.958 Base-Backbone interact. energy: -2.034 local terms energy: -126.784114 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -374.458720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.458720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.299649 (E_RNA) where: Base-Base interactions energy: -256.138 where: short stacking energy: -108.788 Base-Backbone interact. energy: 0.896 local terms energy: -124.057523 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -24.204 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: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -379.706821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.706821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.674013 (E_RNA) where: Base-Base interactions energy: -267.735 where: short stacking energy: -110.064 Base-Backbone interact. energy: -0.514 local terms energy: -113.425001 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -534.054866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889152 (E_RNA) where: Base-Base interactions energy: -367.472 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.704 local terms energy: -172.713388 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -527.415931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.415931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670902 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.237 local terms energy: -152.255544 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -43.150 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -526.753756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.753756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.693583 (E_RNA) where: Base-Base interactions energy: -367.934 where: short stacking energy: -143.900 Base-Backbone interact. energy: 0.730 local terms energy: -164.489971 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.199 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -513.421405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880926 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.301 local terms energy: -154.092196 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -453.660054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.660054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.771590 (E_RNA) where: Base-Base interactions energy: -312.289 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.524 local terms energy: -141.957778 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -445.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.176421 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -140.112 Base-Backbone interact. energy: -0.163 local terms energy: -141.145601 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -467.466706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.466706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.319557 (E_RNA) where: Base-Base interactions energy: -341.882 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.422 local terms energy: -130.015765 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 4.853 (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: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -404.238539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.238539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.275580 (E_RNA) where: Base-Base interactions energy: -274.224 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.380 local terms energy: -132.672128 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 3.037 (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: 155 Temperature: 1.300000 Total energy: -401.572408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.572408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.375611 (E_RNA) where: Base-Base interactions energy: -282.258 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.423 local terms energy: -120.693909 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -38.369 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: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -371.804748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.414339 (E_RNA) where: Base-Base interactions energy: -281.939 where: short stacking energy: -114.979 Base-Backbone interact. energy: -1.805 local terms energy: -89.669689 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -9.187 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -537.308499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.606382 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.204 local terms energy: -157.464989 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -535.386227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.386227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998281 (E_RNA) where: Base-Base interactions energy: -376.495 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.108 local terms energy: -163.394538 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -514.202164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.202164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.988927 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.083 local terms energy: -156.877451 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -42.820 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: 156 Temperature: 1.050000 Total energy: -499.402479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.402479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.185800 (E_RNA) where: Base-Base interactions energy: -344.900 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.247 local terms energy: -156.038447 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -465.396448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.396448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.806850 (E_RNA) where: Base-Base interactions energy: -331.927 where: short stacking energy: -130.440 Base-Backbone interact. energy: -0.511 local terms energy: -134.369142 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -37.727 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: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -458.212542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.212542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.168377 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.533 local terms energy: -129.147762 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -435.284242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.284242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.325730 (E_RNA) where: Base-Base interactions energy: -317.278 where: short stacking energy: -140.789 Base-Backbone interact. energy: 0.130 local terms energy: -124.178178 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -37.763 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -383.712399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.712399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.378514 (E_RNA) where: Base-Base interactions energy: -281.642 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.860 local terms energy: -105.876243 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -393.227306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.227306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.682630 (E_RNA) where: Base-Base interactions energy: -271.383 where: short stacking energy: -113.101 Base-Backbone interact. energy: 0.404 local terms energy: -124.704539 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -362.158634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.158634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.361579 (E_RNA) where: Base-Base interactions energy: -248.787 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.240 local terms energy: -114.335319 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -544.338326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143199 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.696 local terms energy: -159.976589 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -524.546300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.546300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.527671 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.852 local terms energy: -154.799380 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -508.238610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.460624 (E_RNA) where: Base-Base interactions energy: -363.528 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.130 local terms energy: -151.802719 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -480.890183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.890183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.464856 (E_RNA) where: Base-Base interactions energy: -349.960 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.261 local terms energy: -138.243518 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -445.629304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.629304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.757830 (E_RNA) where: Base-Base interactions energy: -304.666 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.326 local terms energy: -142.765375 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -39.621 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -460.121423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.121423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.692192 (E_RNA) where: Base-Base interactions energy: -331.735 where: short stacking energy: -138.453 Base-Backbone interact. energy: -1.927 local terms energy: -133.030374 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -458.035037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.035037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.191538 (E_RNA) where: Base-Base interactions energy: -329.174 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.827 local terms energy: -134.190530 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -37.569 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -385.862382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.862382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.821891 (E_RNA) where: Base-Base interactions energy: -278.697 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.635 local terms energy: -111.490325 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -21.499 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -342.378721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.378721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.888845 (E_RNA) where: Base-Base interactions energy: -237.833 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.325 local terms energy: -111.731332 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -17.874 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -368.908952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.908952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.173392 (E_RNA) where: Base-Base interactions energy: -265.579 where: short stacking energy: -111.759 Base-Backbone interact. energy: -0.998 local terms energy: -104.596971 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -25.098 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: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -541.767794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205524 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.353 local terms energy: -151.533011 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -43.359 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -523.859353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.859353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.656821 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -149.914 Base-Backbone interact. energy: 0.258 local terms energy: -154.661608 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 6.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -502.063071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.063071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810822 (E_RNA) where: Base-Base interactions energy: -353.564 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.085 local terms energy: -154.161243 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.553 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -506.671365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.671365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.091973 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -155.646 Base-Backbone interact. energy: 0.076 local terms energy: -151.322500 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -482.334976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.334976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.500222 (E_RNA) where: Base-Base interactions energy: -343.576 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.061 local terms energy: -145.863442 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 7.165 (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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -441.255936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.255936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.853839 (E_RNA) where: Base-Base interactions energy: -308.074 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.677 local terms energy: -139.102431 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -37.037 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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -415.243761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.243761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.507898 (E_RNA) where: Base-Base interactions energy: -292.917 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.806 local terms energy: -130.785821 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -448.217289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.217289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.846861 (E_RNA) where: Base-Base interactions energy: -323.165 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.531 local terms energy: -133.150999 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -387.269292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.269292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888898 (E_RNA) where: Base-Base interactions energy: -272.044 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.776 local terms energy: -117.069728 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. 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: -374.889670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.889670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.954573 (E_RNA) where: Base-Base interactions energy: -255.632 where: short stacking energy: -105.509 Base-Backbone interact. energy: -0.634 local terms energy: -126.688315 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 8.065 (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: 159 Temperature: 0.900000 Total energy: -539.553636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.207274 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.710 local terms energy: -163.782873 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -519.304530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.304530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.258867 (E_RNA) where: Base-Base interactions energy: -356.505 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.749 local terms energy: -166.004538 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -45.505 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -522.840671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.840671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321234 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.042 local terms energy: -153.857617 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -46.135 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: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -504.427250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.427250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.192992 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.452 local terms energy: -146.699503 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -490.300208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.300208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.002852 (E_RNA) where: Base-Base interactions energy: -347.087 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.166 local terms energy: -147.081866 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -448.200739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.200739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.107992 (E_RNA) where: Base-Base interactions energy: -312.340 where: short stacking energy: -128.150 Base-Backbone interact. energy: -1.034 local terms energy: -142.733741 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -37.159 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -436.710572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.710572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.740442 (E_RNA) where: Base-Base interactions energy: -300.765 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.446 local terms energy: -141.529923 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -451.292964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.292964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.092115 (E_RNA) where: Base-Base interactions energy: -315.932 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.784 local terms energy: -138.376283 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 3.799 (S_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: 159 Temperature: 1.300000 Total energy: -374.073786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.073786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.078296 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.532 local terms energy: -121.291998 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -24.633 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -378.809766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.512870 (E_RNA) where: Base-Base interactions energy: -253.613 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.668 local terms energy: -128.232244 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -518.673996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.211489 (E_RNA) where: Base-Base interactions energy: -353.045 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.095 local terms energy: -171.071359 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -51.075 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -523.611126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.611126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.379341 (E_RNA) where: Base-Base interactions energy: -371.024 where: short stacking energy: -139.846 Base-Backbone interact. energy: -1.015 local terms energy: -157.339708 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -38.727 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -526.170072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.170072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.293158 (E_RNA) where: Base-Base interactions energy: -372.719 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.612 local terms energy: -160.961921 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -516.282032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.282032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.270772 (E_RNA) where: Base-Base interactions energy: -379.326 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.133 local terms energy: -141.811715 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -497.540290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.540290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.782602 (E_RNA) where: Base-Base interactions energy: -343.465 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.015 local terms energy: -161.302731 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -42.523 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -444.518499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.518499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949504 (E_RNA) where: Base-Base interactions energy: -321.394 where: short stacking energy: -131.526 Base-Backbone interact. energy: -0.764 local terms energy: -127.791588 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -36.061 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -472.964414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.964414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629926 (E_RNA) where: Base-Base interactions energy: -329.573 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.070 local terms energy: -150.986737 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -44.313 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -434.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.627568 (E_RNA) where: Base-Base interactions energy: -302.786 where: short stacking energy: -120.425 Base-Backbone interact. energy: 0.415 local terms energy: -136.256792 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -44.508 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -377.531018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.531018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.896912 (E_RNA) where: Base-Base interactions energy: -269.381 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.229 local terms energy: -115.286832 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -350.153003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.153003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.134422 (E_RNA) where: Base-Base interactions energy: -237.160 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.246 local terms energy: -113.728436 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -26.485 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -531.090401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.090401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.441118 (E_RNA) where: Base-Base interactions energy: -364.667 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.438 local terms energy: -171.336191 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -528.948862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.948862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414479 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.487 local terms energy: -154.172365 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -46.426 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -524.981915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302735 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.154 local terms energy: -150.359614 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -501.877565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.877565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354173 (E_RNA) where: Base-Base interactions energy: -350.899 where: short stacking energy: -139.127 Base-Backbone interact. energy: 1.507 local terms energy: -156.961751 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -510.187875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.187875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132028 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -143.368 Base-Backbone interact. energy: -1.178 local terms energy: -153.931197 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -44.415 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -464.024994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.024994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.909366 (E_RNA) where: Base-Base interactions energy: -330.631 where: short stacking energy: -144.628 Base-Backbone interact. energy: 0.180 local terms energy: -140.457686 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -41.002 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: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -440.180758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.180758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.705239 (E_RNA) where: Base-Base interactions energy: -320.052 where: short stacking energy: -125.085 Base-Backbone interact. energy: 0.311 local terms energy: -129.964358 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 9.524 (S_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: 161 Temperature: 1.250000 Total energy: -435.411232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.411232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.161571 (E_RNA) where: Base-Base interactions energy: -303.803 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.376 local terms energy: -135.981922 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -39.469 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -361.336367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.336367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386171 (E_RNA) where: Base-Base interactions energy: -247.257 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.414 local terms energy: -122.715853 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -22.326 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: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -384.021582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.021582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071719 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.850 local terms energy: -113.456774 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -531.716752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.716752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.954135 (E_RNA) where: Base-Base interactions energy: -374.655 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.013 local terms energy: -162.286703 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -525.271975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.271975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.516822 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.937 local terms energy: -151.603266 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -517.449710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.902390 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.482 local terms energy: -155.878586 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -43.480 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -502.317345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.317345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.489896 (E_RNA) where: Base-Base interactions energy: -346.373 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.117 local terms energy: -159.000120 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -476.919105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.919105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.975592 (E_RNA) where: Base-Base interactions energy: -329.314 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.021 local terms energy: -154.640220 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -478.949449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.949449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.676554 (E_RNA) where: Base-Base interactions energy: -349.758 where: short stacking energy: -131.419 Base-Backbone interact. energy: -0.017 local terms energy: -134.901285 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -34.822 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -446.678444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.678444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.452768 (E_RNA) where: Base-Base interactions energy: -318.415 where: short stacking energy: -121.879 Base-Backbone interact. energy: -0.121 local terms energy: -136.916508 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -429.687024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.687024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.129827 (E_RNA) where: Base-Base interactions energy: -309.079 where: short stacking energy: -120.765 Base-Backbone interact. energy: -0.180 local terms energy: -129.870750 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -420.773555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.773555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.770492 (E_RNA) where: Base-Base interactions energy: -295.232 where: short stacking energy: -121.399 Base-Backbone interact. energy: -1.825 local terms energy: -124.713141 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -345.861594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.801356 (E_RNA) where: Base-Base interactions energy: -233.112 where: short stacking energy: -84.617 Base-Backbone interact. energy: 1.461 local terms energy: -117.150875 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 2.940 (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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -531.255980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.255980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.945698 (E_RNA) where: Base-Base interactions energy: -374.855 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.337 local terms energy: -162.754173 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -522.609452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.609452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.262480 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.500 local terms energy: -153.919854 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -510.827671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.827671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.670668 (E_RNA) where: Base-Base interactions energy: -376.836 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.182 local terms energy: -139.653258 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -37.237 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -485.006571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.006571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.230722 (E_RNA) where: Base-Base interactions energy: -341.985 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.098 local terms energy: -151.148058 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -493.789702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.789702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.565611 (E_RNA) where: Base-Base interactions energy: -343.712 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.018 local terms energy: -156.835781 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -478.284821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.284821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.933722 (E_RNA) where: Base-Base interactions energy: -328.009 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.233 local terms energy: -155.691452 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -437.557339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.557339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.290525 (E_RNA) where: Base-Base interactions energy: -305.552 where: short stacking energy: -127.631 Base-Backbone interact. energy: -0.444 local terms energy: -139.293883 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 7.733 (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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -426.676530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.676530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.961022 (E_RNA) where: Base-Base interactions energy: -293.511 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.559 local terms energy: -134.891413 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -36.865 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -387.287566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.791542 (E_RNA) where: Base-Base interactions energy: -276.436 where: short stacking energy: -106.602 Base-Backbone interact. energy: -1.630 local terms energy: -112.726188 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -358.595419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.595419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.922402 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.064 local terms energy: -117.269651 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -537.861217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.861217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.743695 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -155.027271 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -521.691040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.691040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137405 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.305 local terms energy: -156.343646 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -520.871789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.871789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.353627 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.415 local terms energy: -154.053886 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -43.678 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: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -491.989897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.989897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.898588 (E_RNA) where: Base-Base interactions energy: -345.556 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.038 local terms energy: -152.304849 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -43.279 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -498.745644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.745644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.547010 (E_RNA) where: Base-Base interactions energy: -355.559 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.240 local terms energy: -148.748742 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -48.786 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -478.779133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.779133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911180 (E_RNA) where: Base-Base interactions energy: -340.291 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.007 local terms energy: -145.613622 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -449.178603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.178603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.445377 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.283 local terms energy: -136.133000 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -36.131 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -443.374699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.374699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.007204 (E_RNA) where: Base-Base interactions energy: -308.629 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.083 local terms energy: -140.294888 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -43.497 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -391.916841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.948140 (E_RNA) where: Base-Base interactions energy: -287.773 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.390 local terms energy: -106.785705 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -24.445 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -341.985796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.985796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.143815 (E_RNA) where: Base-Base interactions energy: -227.010 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.143 local terms energy: -116.991060 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -546.302898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048070 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.274 local terms energy: -168.778531 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -53.504 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -527.394236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.394236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.265360 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.294 local terms energy: -155.453567 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -502.173210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.281193 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.346 local terms energy: -147.613542 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.112 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: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -513.252559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.252559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.957787 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.095 local terms energy: -154.367149 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -465.846459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.846459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.632596 (E_RNA) where: Base-Base interactions energy: -323.635 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.027 local terms energy: -148.971125 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -465.216027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.216027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.146492 (E_RNA) where: Base-Base interactions energy: -324.236 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.096 local terms energy: -145.814113 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -461.873613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.074065 (E_RNA) where: Base-Base interactions energy: -321.176 where: short stacking energy: -145.887 Base-Backbone interact. energy: 0.554 local terms energy: -148.452704 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -389.502630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.502630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.606590 (E_RNA) where: Base-Base interactions energy: -258.905 where: short stacking energy: -108.300 Base-Backbone interact. energy: -0.229 local terms energy: -132.472756 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -411.365330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.365330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.635957 (E_RNA) where: Base-Base interactions energy: -288.541 where: short stacking energy: -113.993 Base-Backbone interact. energy: 2.720 local terms energy: -131.815181 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -335.697884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.261861 (E_RNA) where: Base-Base interactions energy: -237.216 where: short stacking energy: -92.452 Base-Backbone interact. energy: -0.452 local terms energy: -100.593846 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -547.865895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.865895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.363012 (E_RNA) where: Base-Base interactions energy: -386.351 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.377 local terms energy: -165.634544 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.970 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -527.796576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.796576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.739896 (E_RNA) where: Base-Base interactions energy: -363.718 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.425 local terms energy: -168.596633 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.339 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: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -533.127098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110675 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.856 local terms energy: -157.674207 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -505.016841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.016841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.360223 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -141.384 Base-Backbone interact. energy: -0.236 local terms energy: -154.069881 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.646 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -481.687849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.687849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.625373 (E_RNA) where: Base-Base interactions energy: -348.128 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.063 local terms energy: -139.434000 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -471.590053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.590053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.519237 (E_RNA) where: Base-Base interactions energy: -328.660 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.303 local terms energy: -147.556206 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -40.472 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -474.754723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.754723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.477477 (E_RNA) where: Base-Base interactions energy: -332.220 where: short stacking energy: -137.054 Base-Backbone interact. energy: -1.285 local terms energy: -145.972337 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 4.723 (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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -434.041415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.041415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.111367 (E_RNA) where: Base-Base interactions energy: -290.477 where: short stacking energy: -134.180 Base-Backbone interact. energy: -2.325 local terms energy: -144.308998 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -406.551221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.551221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.900769 (E_RNA) where: Base-Base interactions energy: -279.976 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.295 local terms energy: -132.629758 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -347.355131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.355131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.719220 (E_RNA) where: Base-Base interactions energy: -240.746 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.429 local terms energy: -109.543650 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -533.585396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.585396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.854566 (E_RNA) where: Base-Base interactions energy: -380.043 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.467 local terms energy: -160.344864 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -538.578496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.137723 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.117 local terms energy: -155.579358 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.539 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -514.765857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.765857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.776782 (E_RNA) where: Base-Base interactions energy: -357.856 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.139 local terms energy: -164.781537 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -519.119871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.119871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.214900 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.698 local terms energy: -154.432325 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -496.352612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.176811 (E_RNA) where: Base-Base interactions energy: -356.370 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.125 local terms energy: -145.681923 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -45.216 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: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -453.923092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.923092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.994975 (E_RNA) where: Base-Base interactions energy: -326.597 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.740 local terms energy: -132.657587 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -468.867917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.867917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.178361 (E_RNA) where: Base-Base interactions energy: -330.067 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.002 local terms energy: -144.109150 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -401.448135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.979202 (E_RNA) where: Base-Base interactions energy: -276.716 where: short stacking energy: -124.506 Base-Backbone interact. energy: -0.194 local terms energy: -126.069674 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -38.032 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -398.473759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.473759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.551559 (E_RNA) where: Base-Base interactions energy: -270.577 where: short stacking energy: -124.269 Base-Backbone interact. energy: 1.263 local terms energy: -131.237233 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -338.743904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.743904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.625911 (E_RNA) where: Base-Base interactions energy: -217.646 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.842 local terms energy: -127.137622 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -542.078074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.078074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.084271 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.240 local terms energy: -166.090930 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -526.335426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.335426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913667 (E_RNA) where: Base-Base interactions energy: -374.676 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.732 local terms energy: -157.505116 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.534 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: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -518.958556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.958556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.624423 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.148 local terms energy: -151.116314 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -515.354715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.354715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.718536 (E_RNA) where: Base-Base interactions energy: -368.646 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.129 local terms energy: -152.943728 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -43.754 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -487.563551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.563551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563805 (E_RNA) where: Base-Base interactions energy: -354.340 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.634 local terms energy: -138.589774 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -447.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.848114 (E_RNA) where: Base-Base interactions energy: -321.892 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.534 local terms energy: -129.421443 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -445.176660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.176660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.120147 (E_RNA) where: Base-Base interactions energy: -326.391 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.078 local terms energy: -123.651707 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -36.428 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -440.197258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.197258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.099907 (E_RNA) where: Base-Base interactions energy: -304.934 where: short stacking energy: -122.249 Base-Backbone interact. energy: -1.128 local terms energy: -141.038248 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -35.878 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -398.520928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.520928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.358563 (E_RNA) where: Base-Base interactions energy: -285.751 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.015 local terms energy: -114.592452 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. 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: -360.869932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.869932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.687723 (E_RNA) where: Base-Base interactions energy: -258.343 where: short stacking energy: -106.700 Base-Backbone interact. energy: -0.127 local terms energy: -109.217626 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -28.998 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -544.048982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.039797 (E_RNA) where: Base-Base interactions energy: -387.484 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.598 local terms energy: -160.958009 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.951 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: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -531.982057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027459 (E_RNA) where: Base-Base interactions energy: -376.674 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.164 local terms energy: -160.189024 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -522.245181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.245181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231133 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.481 local terms energy: -155.976616 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -507.741042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.741042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088017 (E_RNA) where: Base-Base interactions energy: -354.979 where: short stacking energy: -148.039 Base-Backbone interact. energy: -1.008 local terms energy: -161.101248 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -471.524079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.524079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722492 (E_RNA) where: Base-Base interactions energy: -349.981 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.070 local terms energy: -128.671649 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -38.107 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: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -472.743704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.743704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.020188 (E_RNA) where: Base-Base interactions energy: -329.524 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.366 local terms energy: -148.130342 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -443.028388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.028388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.968989 (E_RNA) where: Base-Base interactions energy: -315.787 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.405 local terms energy: -131.776359 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -436.331297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.331297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.450520 (E_RNA) where: Base-Base interactions energy: -310.549 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.333 local terms energy: -133.567796 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -32.532 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -406.323376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.456711 (E_RNA) where: Base-Base interactions energy: -272.077 where: short stacking energy: -118.338 Base-Backbone interact. energy: -1.148 local terms energy: -135.232195 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -31.321 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: 169 Temperature: 1.350000 Total energy: -378.911889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.911889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.299816 (E_RNA) where: Base-Base interactions energy: -248.901 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.466 local terms energy: -133.932506 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -28.243 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -544.205688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565581 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.752 local terms energy: -164.257685 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.151 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -522.342439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.342439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.391325 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.217 local terms energy: -157.346304 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -529.277122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.277122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.732332 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.316 local terms energy: -156.200774 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -510.504441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.504441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531432 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.603 local terms energy: -148.658761 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -460.257302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.257302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.391907 (E_RNA) where: Base-Base interactions energy: -327.872 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.339 local terms energy: -138.181302 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -33.393 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -474.117048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.117048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.888770 (E_RNA) where: Base-Base interactions energy: -347.589 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.770 local terms energy: -136.530086 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 10.772 (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: 170 Temperature: 1.200000 Total energy: -446.629751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.629751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.895533 (E_RNA) where: Base-Base interactions energy: -318.639 where: short stacking energy: -126.802 Base-Backbone interact. energy: 1.236 local terms energy: -134.492855 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -28.744 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -425.109476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.109476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.484076 (E_RNA) where: Base-Base interactions energy: -304.834 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.003 local terms energy: -125.646884 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -44.979 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -431.096713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.096713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.281257 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.764 local terms energy: -123.796405 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -385.025352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.025352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.803470 (E_RNA) where: Base-Base interactions energy: -276.419 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.396 local terms energy: -112.989221 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -542.017047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.818857 (E_RNA) where: Base-Base interactions energy: -375.111 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.397 local terms energy: -171.310655 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -45.086 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: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -533.663138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.663138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830521 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.175 local terms energy: -159.364776 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -513.112799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.112799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.195453 (E_RNA) where: Base-Base interactions energy: -364.582 where: short stacking energy: -148.205 Base-Backbone interact. energy: -1.198 local terms energy: -152.415313 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -501.257900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.257900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675608 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.407 local terms energy: -148.131579 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -465.019486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.019486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086938 (E_RNA) where: Base-Base interactions energy: -343.560 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.227 local terms energy: -128.300390 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -38.126 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -475.644068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.644068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322812 (E_RNA) where: Base-Base interactions energy: -348.805 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.333 local terms energy: -134.184948 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.787 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -457.170933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.170933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.254315 (E_RNA) where: Base-Base interactions energy: -333.911 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.470 local terms energy: -128.873241 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -446.659733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.659733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.798646 (E_RNA) where: Base-Base interactions energy: -336.544 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.128 local terms energy: -116.126228 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -400.925046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.925046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.802153 (E_RNA) where: Base-Base interactions energy: -276.344 where: short stacking energy: -119.420 Base-Backbone interact. energy: -0.633 local terms energy: -127.824378 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -33.981 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -354.868115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.868115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.339072 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -89.809 Base-Backbone interact. energy: -0.292 local terms energy: -112.484271 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 1.471 (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: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -542.902573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.902573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.300473 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.604 local terms energy: -160.059251 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -45.025 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -527.416953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.400463 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.066 local terms energy: -161.928429 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -44.016 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: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -517.454097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.642008 (E_RNA) where: Base-Base interactions energy: -363.124 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.025 local terms energy: -162.492846 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -502.128807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.128807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.069995 (E_RNA) where: Base-Base interactions energy: -347.294 where: short stacking energy: -158.971 Base-Backbone interact. energy: -1.408 local terms energy: -159.368560 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -469.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.479543 (E_RNA) where: Base-Base interactions energy: -334.731 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.810 local terms energy: -137.938229 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -451.920121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.920121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.168380 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -139.649 Base-Backbone interact. energy: -1.073 local terms energy: -127.853328 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -449.613137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.613137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.901775 (E_RNA) where: Base-Base interactions energy: -314.815 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.114 local terms energy: -140.972221 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -424.877079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.877079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.987904 (E_RNA) where: Base-Base interactions energy: -305.237 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.084 local terms energy: -125.666862 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -37.108 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: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -374.981740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.206829 (E_RNA) where: Base-Base interactions energy: -250.381 where: short stacking energy: -105.577 Base-Backbone interact. energy: -0.309 local terms energy: -128.516385 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -23.128 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: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -385.143476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.143476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.942346 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -110.968 Base-Backbone interact. energy: -0.983 local terms energy: -122.404540 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -545.845884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.845884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.650506 (E_RNA) where: Base-Base interactions energy: -391.183 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.740 local terms energy: -159.727196 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -522.888029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.664908 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -165.054 Base-Backbone interact. energy: -1.250 local terms energy: -170.116654 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -522.029745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.029745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.992077 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.029 local terms energy: -156.359181 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -44.868 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -496.815105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.815105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.186401 (E_RNA) where: Base-Base interactions energy: -339.344 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.133 local terms energy: -163.709328 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -41.933 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: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -481.213467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.213467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.488116 (E_RNA) where: Base-Base interactions energy: -338.996 where: short stacking energy: -142.074 Base-Backbone interact. energy: 0.494 local terms energy: -150.985790 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 8.275 (S_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: 173 Temperature: 1.150000 Total energy: -447.123169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.123169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.746852 (E_RNA) where: Base-Base interactions energy: -330.549 where: short stacking energy: -142.889 Base-Backbone interact. energy: -1.378 local terms energy: -122.820244 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -444.713178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.713178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.399462 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -133.829 Base-Backbone interact. energy: 0.213 local terms energy: -124.428886 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -418.184454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.184454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.601579 (E_RNA) where: Base-Base interactions energy: -300.829 where: short stacking energy: -123.783 Base-Backbone interact. energy: -0.067 local terms energy: -122.705307 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -395.585560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.585560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.563708 (E_RNA) where: Base-Base interactions energy: -284.332 where: short stacking energy: -114.153 Base-Backbone interact. energy: -1.045 local terms energy: -111.186210 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -360.803867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.803867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.697627 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.682 local terms energy: -111.319945 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -532.258191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.258191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.745974 (E_RNA) where: Base-Base interactions energy: -370.563 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.828 local terms energy: -167.355658 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.397 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -536.287446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.662599 (E_RNA) where: Base-Base interactions energy: -378.772 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.481 local terms energy: -163.409695 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.262 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -495.790945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.790945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.217141 (E_RNA) where: Base-Base interactions energy: -343.308 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.091 local terms energy: -160.818519 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -507.934148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.753017 (E_RNA) where: Base-Base interactions energy: -357.923 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.171 local terms energy: -154.658570 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.345 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: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -474.741493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.741493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.609860 (E_RNA) where: Base-Base interactions energy: -331.998 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.124 local terms energy: -151.488534 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -439.309001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.309001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.489950 (E_RNA) where: Base-Base interactions energy: -314.306 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.663 local terms energy: -129.521166 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -449.153118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.153118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.296466 (E_RNA) where: Base-Base interactions energy: -309.880 where: short stacking energy: -133.916 Base-Backbone interact. energy: 0.932 local terms energy: -145.348545 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -42.814 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -425.618768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.618768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.090576 (E_RNA) where: Base-Base interactions energy: -304.631 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.465 local terms energy: -125.995147 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -23.137 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -397.468731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.468731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.073334 (E_RNA) where: Base-Base interactions energy: -279.941 where: short stacking energy: -110.984 Base-Backbone interact. energy: -0.128 local terms energy: -119.004054 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -360.396245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.396245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.014518 (E_RNA) where: Base-Base interactions energy: -241.741 where: short stacking energy: -105.560 Base-Backbone interact. energy: 0.141 local terms energy: -122.414477 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -538.935311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.935311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345038 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.093 local terms energy: -168.526176 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -537.288349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.288349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953346 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.354 local terms energy: -169.474121 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 4.665 (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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -517.056091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.056091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.400415 (E_RNA) where: Base-Base interactions energy: -369.701 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.365 local terms energy: -152.334775 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -44.486 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -493.603649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.603649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.344085 (E_RNA) where: Base-Base interactions energy: -343.038 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.919 local terms energy: -155.386990 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -40.265 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -480.030989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.030989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.147350 (E_RNA) where: Base-Base interactions energy: -341.100 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.151 local terms energy: -143.896082 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -467.162355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.162355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.238490 (E_RNA) where: Base-Base interactions energy: -327.250 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.146 local terms energy: -143.842672 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -42.919 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -458.418632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.418632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.694832 (E_RNA) where: Base-Base interactions energy: -333.257 where: short stacking energy: -139.588 Base-Backbone interact. energy: -1.267 local terms energy: -131.170972 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -39.691 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -413.046669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.046669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.069244 (E_RNA) where: Base-Base interactions energy: -289.177 where: short stacking energy: -127.372 Base-Backbone interact. energy: 1.295 local terms energy: -127.187052 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -410.862594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.162539 (E_RNA) where: Base-Base interactions energy: -294.633 where: short stacking energy: -111.377 Base-Backbone interact. energy: -0.422 local terms energy: -123.107525 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -25.986 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -391.931917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.931917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372760 (E_RNA) where: Base-Base interactions energy: -284.007 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.709 local terms energy: -108.656427 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -30.648 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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -534.263855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.263855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364770 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.511 local terms energy: -164.487060 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -49.844 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -530.102113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.102113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282243 (E_RNA) where: Base-Base interactions energy: -375.155 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.280 local terms energy: -160.847072 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -490.567315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.567315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.077673 (E_RNA) where: Base-Base interactions energy: -348.946 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.298 local terms energy: -148.833764 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -489.921938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.921938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881072 (E_RNA) where: Base-Base interactions energy: -336.378 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.007 local terms energy: -159.495985 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -485.661922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.661922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.964987 (E_RNA) where: Base-Base interactions energy: -348.544 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.282 local terms energy: -141.138665 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -466.018552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.018552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.374730 (E_RNA) where: Base-Base interactions energy: -342.215 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.648 local terms energy: -129.511206 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -440.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.878480 (E_RNA) where: Base-Base interactions energy: -308.321 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.701 local terms energy: -137.855919 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -37.754 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: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -413.472647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.472647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.700398 (E_RNA) where: Base-Base interactions energy: -301.342 where: short stacking energy: -122.382 Base-Backbone interact. energy: 0.429 local terms energy: -114.787283 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -25.665 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: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -380.557807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.557807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.969723 (E_RNA) where: Base-Base interactions energy: -262.335 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.952 local terms energy: -119.682464 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -388.495226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.523774 (E_RNA) where: Base-Base interactions energy: -261.685 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.741 local terms energy: -129.097721 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 3.029 (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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -523.414378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.414378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959734 (E_RNA) where: Base-Base interactions energy: -360.600 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.168 local terms energy: -170.192483 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -500.547429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.547429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320577 (E_RNA) where: Base-Base interactions energy: -358.757 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.114 local terms energy: -151.449577 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 9.773 (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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -534.067006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.305549 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.550 local terms energy: -158.804098 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -44.306 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -480.998786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.998786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.255853 (E_RNA) where: Base-Base interactions energy: -342.466 where: short stacking energy: -142.119 Base-Backbone interact. energy: 0.194 local terms energy: -141.983615 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -30.798 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -493.720246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.720246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.974306 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.016 local terms energy: -147.335361 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -495.697784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.697784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.729970 (E_RNA) where: Base-Base interactions energy: -350.397 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.336 local terms energy: -149.997402 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -47.965 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -454.428561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.428561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.629249 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.725 local terms energy: -137.248900 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -36.802 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -397.865126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.865126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.202821 (E_RNA) where: Base-Base interactions energy: -274.822 where: short stacking energy: -117.261 Base-Backbone interact. energy: -1.092 local terms energy: -124.289300 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -370.296367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.296367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.467373 (E_RNA) where: Base-Base interactions energy: -265.649 where: short stacking energy: -96.989 Base-Backbone interact. energy: 0.401 local terms energy: -111.219566 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -393.905393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.905393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.826970 (E_RNA) where: Base-Base interactions energy: -274.389 where: short stacking energy: -117.023 Base-Backbone interact. energy: 0.263 local terms energy: -120.700523 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -535.806179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.806179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.430841 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.173 local terms energy: -162.156918 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.869 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: 178 Temperature: 0.950000 Total energy: -525.261137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.261137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361013 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.431 local terms energy: -162.292164 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.489 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: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -519.832182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.832182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626328 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.717 local terms energy: -154.859863 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -46.486 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: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -493.469137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.469137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618956 (E_RNA) where: Base-Base interactions energy: -350.695 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.251 local terms energy: -149.672358 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -501.302056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.302056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713388 (E_RNA) where: Base-Base interactions energy: -357.828 where: short stacking energy: -151.875 Base-Backbone interact. energy: -1.089 local terms energy: -149.796776 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -48.687 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -465.685965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.319836 (E_RNA) where: Base-Base interactions energy: -336.788 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.316 local terms energy: -134.215880 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -40.993 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -456.505166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.505166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.134133 (E_RNA) where: Base-Base interactions energy: -329.616 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.163 local terms energy: -132.355891 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -378.740129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.740129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.254554 (E_RNA) where: Base-Base interactions energy: -265.150 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.205 local terms energy: -119.899208 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -401.279157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.279157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870701 (E_RNA) where: Base-Base interactions energy: -283.373 where: short stacking energy: -126.952 Base-Backbone interact. energy: 1.538 local terms energy: -121.035615 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.778 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -362.039293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.039293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.169497 (E_RNA) where: Base-Base interactions energy: -251.385 where: short stacking energy: -106.792 Base-Backbone interact. energy: -0.260 local terms energy: -114.525022 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -541.261916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.261916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670998 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.330 local terms energy: -159.295818 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -44.910 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: 179 Temperature: 0.950000 Total energy: -539.238216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.238216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609301 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.514 local terms energy: -167.779656 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -45.670 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: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -523.396934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.396934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.003830 (E_RNA) where: Base-Base interactions energy: -376.532 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.500 local terms energy: -152.971287 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -502.254052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.254052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.218460 (E_RNA) where: Base-Base interactions energy: -357.385 where: short stacking energy: -156.169 Base-Backbone interact. energy: -1.439 local terms energy: -150.394994 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -470.465652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.465652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.159612 (E_RNA) where: Base-Base interactions energy: -334.405 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.653 local terms energy: -141.101819 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -485.150658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.150658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.362946 (E_RNA) where: Base-Base interactions energy: -350.116 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.107 local terms energy: -140.140407 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -453.610339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.610339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.647649 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -134.546 Base-Backbone interact. energy: -0.069 local terms energy: -135.420112 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -400.364048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.364048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.583274 (E_RNA) where: Base-Base interactions energy: -272.165 where: short stacking energy: -116.275 Base-Backbone interact. energy: 0.458 local terms energy: -133.876605 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.626 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -364.354725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.354725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.944093 (E_RNA) where: Base-Base interactions energy: -247.965 where: short stacking energy: -99.037 Base-Backbone interact. energy: 0.540 local terms energy: -119.518794 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -360.280828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.280828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.162117 (E_RNA) where: Base-Base interactions energy: -245.045 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.923 local terms energy: -118.194126 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -26.185 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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -547.325811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.430298 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.304 local terms energy: -163.581675 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -46.625 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: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -519.299848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.274760 (E_RNA) where: Base-Base interactions energy: -360.811 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.833 local terms energy: -162.631355 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -51.393 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: 180 Temperature: 1.000000 Total energy: -496.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381255 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.215 local terms energy: -152.179944 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -43.272 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -504.243834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.243834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.733158 (E_RNA) where: Base-Base interactions energy: -359.597 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.006 local terms energy: -150.130655 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -476.175022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.929918 (E_RNA) where: Base-Base interactions energy: -340.587 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.385 local terms energy: -140.958637 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -36.120 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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -468.073079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.073079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.735930 (E_RNA) where: Base-Base interactions energy: -329.094 where: short stacking energy: -142.366 Base-Backbone interact. energy: -1.206 local terms energy: -146.436309 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 8.663 (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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -431.826381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.311510 (E_RNA) where: Base-Base interactions energy: -304.716 where: short stacking energy: -127.712 Base-Backbone interact. energy: -1.120 local terms energy: -127.475515 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -386.298853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.292780 (E_RNA) where: Base-Base interactions energy: -282.110 where: short stacking energy: -110.433 Base-Backbone interact. energy: 4.285 local terms energy: -109.468024 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -363.463375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.463375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.835574 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -103.869 Base-Backbone interact. energy: 1.340 local terms energy: -109.071452 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -360.819514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.819514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.794273 (E_RNA) where: Base-Base interactions energy: -251.016 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.299 local terms energy: -116.479367 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -543.130899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.283241 (E_RNA) where: Base-Base interactions energy: -377.363 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.155 local terms energy: -170.765062 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -51.294 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: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -502.984529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.984529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.710565 (E_RNA) where: Base-Base interactions energy: -361.999 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.129 local terms energy: -146.582400 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -44.600 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -523.023157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.649086 (E_RNA) where: Base-Base interactions energy: -362.894 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.243 local terms energy: -164.511832 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -46.873 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -505.238224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.434066 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.065 local terms energy: -145.357560 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -488.168269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.168269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931814 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.247 local terms energy: -148.241360 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -465.140135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.140135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.395755 (E_RNA) where: Base-Base interactions energy: -343.660 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.844 local terms energy: -121.891399 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -410.310203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.310203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.736030 (E_RNA) where: Base-Base interactions energy: -279.302 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.240 local terms energy: -132.193248 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -364.312938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.312938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.855193 (E_RNA) where: Base-Base interactions energy: -261.253 where: short stacking energy: -99.350 Base-Backbone interact. energy: -3.289 local terms energy: -101.313271 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 1.542 (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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -392.598243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.886306 (E_RNA) where: Base-Base interactions energy: -269.253 where: short stacking energy: -113.999 Base-Backbone interact. energy: -1.651 local terms energy: -123.982448 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -373.564000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.564000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.174042 (E_RNA) where: Base-Base interactions energy: -267.040 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.283 local terms energy: -109.851266 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -18.399 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -540.157616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.523934 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.769 local terms energy: -163.762211 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.013 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -525.077236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.345214 (E_RNA) where: Base-Base interactions energy: -357.997 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.060 local terms energy: -174.287936 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -514.955765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.580281 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.087 local terms energy: -158.452010 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.814 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -478.902901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.902901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.008037 (E_RNA) where: Base-Base interactions energy: -340.962 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.068 local terms energy: -143.978128 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -47.451 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -487.146273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.146273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.964556 (E_RNA) where: Base-Base interactions energy: -353.493 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.262 local terms energy: -140.209855 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -44.175 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -444.822081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.822081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.119623 (E_RNA) where: Base-Base interactions energy: -302.953 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.753 local terms energy: -142.413061 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -441.744437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.344036 (E_RNA) where: Base-Base interactions energy: -319.189 where: short stacking energy: -129.748 Base-Backbone interact. energy: -0.577 local terms energy: -125.577904 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 3.600 (S_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: -371.347478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.347478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.320374 (E_RNA) where: Base-Base interactions energy: -241.912 where: short stacking energy: -92.264 Base-Backbone interact. energy: 1.641 local terms energy: -136.049647 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -23.627 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -379.100694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.100694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.424450 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.197 local terms energy: -111.575430 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -354.011836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.011836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.357453 (E_RNA) where: Base-Base interactions energy: -232.639 where: short stacking energy: -99.797 Base-Backbone interact. energy: -2.625 local terms energy: -124.093230 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -531.022795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732428 (E_RNA) where: Base-Base interactions energy: -377.747 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.241 local terms energy: -159.744396 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.179 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -532.017350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089837 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.977 local terms energy: -160.553935 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -501.798831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.798831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.517241 (E_RNA) where: Base-Base interactions energy: -357.242 where: short stacking energy: -150.983 Base-Backbone interact. energy: -1.107 local terms energy: -149.168356 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -508.847224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.847224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.512096 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.079 local terms energy: -151.437076 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -470.479834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.479834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436242 (E_RNA) where: Base-Base interactions energy: -343.105 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.155 local terms energy: -130.176421 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 2.956 (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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -451.813698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.813698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.343877 (E_RNA) where: Base-Base interactions energy: -320.854 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.835 local terms energy: -136.654565 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -444.318118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.318118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.628453 (E_RNA) where: Base-Base interactions energy: -311.216 where: short stacking energy: -125.458 Base-Backbone interact. energy: 0.857 local terms energy: -136.269655 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -360.295768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.295768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.801947 (E_RNA) where: Base-Base interactions energy: -251.981 where: short stacking energy: -101.349 Base-Backbone interact. energy: -0.116 local terms energy: -108.704652 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -378.507702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.507702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.692280 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -108.925 Base-Backbone interact. energy: 0.614 local terms energy: -127.591789 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -25.037 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -311.697329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.697329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.844604 (E_RNA) where: Base-Base interactions energy: -206.352 where: short stacking energy: -104.376 Base-Backbone interact. energy: 0.613 local terms energy: -116.105947 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -536.881234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.289762 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.607 local terms energy: -159.926027 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 8.409 (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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -527.047209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.047209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.515350 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.006 local terms energy: -163.123345 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -49.539 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: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -504.787818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.787818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.406719 (E_RNA) where: Base-Base interactions energy: -351.492 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.006 local terms energy: -159.908015 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -44.801 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: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -506.928137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.928137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.366947 (E_RNA) where: Base-Base interactions energy: -360.744 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.398 local terms energy: -152.225560 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -473.331576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.331576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.525121 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.239 local terms energy: -146.497826 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -37.176 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -476.432276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.432276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.705551 (E_RNA) where: Base-Base interactions energy: -342.358 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.350 local terms energy: -139.997608 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -421.877068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.371547 (E_RNA) where: Base-Base interactions energy: -282.234 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.134 local terms energy: -142.003374 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -380.776566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.776566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.313177 (E_RNA) where: Base-Base interactions energy: -264.433 where: short stacking energy: -106.557 Base-Backbone interact. energy: -0.144 local terms energy: -120.736744 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -348.533956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.533956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.306665 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.820 local terms energy: -102.484854 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 3.773 (S_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: 184 Temperature: 1.350000 Total energy: -398.661435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.661435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.900544 (E_RNA) where: Base-Base interactions energy: -275.172 where: short stacking energy: -117.259 Base-Backbone interact. energy: -0.469 local terms energy: -124.259832 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -541.937205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.937205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.582928 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.233 local terms energy: -169.511510 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -520.384074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.384074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.799131 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.273 local terms energy: -152.872549 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -47.542 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: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -493.694106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.694106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.781860 (E_RNA) where: Base-Base interactions energy: -348.659 where: short stacking energy: -152.561 Base-Backbone interact. energy: 1.423 local terms energy: -150.545499 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -510.968075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.968075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.043887 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.602 local terms energy: -154.137506 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 9.076 (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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -472.802124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.802124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.677837 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.323 local terms energy: -151.553655 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -38.314 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -448.165481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.214033 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -135.288 Base-Backbone interact. energy: 0.642 local terms energy: -147.503201 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 9.049 (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: 185 Temperature: 1.200000 Total energy: -458.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.916135 (E_RNA) where: Base-Base interactions energy: -317.546 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.491 local terms energy: -147.879790 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -39.300 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -378.895753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.895753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201680 (E_RNA) where: Base-Base interactions energy: -263.763 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.500 local terms energy: -117.938813 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -28.000 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -392.795558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.795558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.881435 (E_RNA) where: Base-Base interactions energy: -270.214 where: short stacking energy: -106.466 Base-Backbone interact. energy: 0.662 local terms energy: -127.329305 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -27.616 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -362.218135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.218135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.827558 (E_RNA) where: Base-Base interactions energy: -251.831 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.831 local terms energy: -111.166061 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -542.807770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387636 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.278 local terms energy: -159.996393 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -46.482 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -520.364307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.364307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386939 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.306 local terms energy: -168.196762 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -518.786694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.786694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.695772 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.282 local terms energy: -156.732502 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -46.124 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -505.435206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569299 (E_RNA) where: Base-Base interactions energy: -360.329 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.393 local terms energy: -148.848184 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -475.422693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.422693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.664125 (E_RNA) where: Base-Base interactions energy: -342.833 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.015 local terms energy: -137.816495 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -40.688 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: 186 Temperature: 1.150000 Total energy: -459.218607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.218607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.463839 (E_RNA) where: Base-Base interactions energy: -321.149 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.175 local terms energy: -143.139840 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -485.834847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.834847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.196461 (E_RNA) where: Base-Base interactions energy: -343.848 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.018 local terms energy: -146.330458 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -399.960494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.960494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532364 (E_RNA) where: Base-Base interactions energy: -268.306 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.174 local terms energy: -132.052287 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -374.077917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.077917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.255038 (E_RNA) where: Base-Base interactions energy: -257.239 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.602 local terms energy: -119.414113 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -338.478590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.478590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.635100 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -94.607 Base-Backbone interact. energy: -0.290 local terms energy: -99.527516 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -18.616 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: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -532.636750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.636750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336502 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.098 local terms energy: -163.828129 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -528.002866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.002866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303313 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.185 local terms energy: -158.514423 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -44.836 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -513.234527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.234527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.376425 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.099 local terms energy: -158.661501 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -488.680798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.680798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.607394 (E_RNA) where: Base-Base interactions energy: -341.401 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.008 local terms energy: -151.198596 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -43.350 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: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -469.613273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.613273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.958945 (E_RNA) where: Base-Base interactions energy: -323.987 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.850 local terms energy: -151.122081 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -37.025 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -483.891421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.891421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.020104 (E_RNA) where: Base-Base interactions energy: -335.585 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.736 local terms energy: -152.698754 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -443.650008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.650008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.025003 (E_RNA) where: Base-Base interactions energy: -320.702 where: short stacking energy: -135.921 Base-Backbone interact. energy: 1.169 local terms energy: -131.492036 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -399.188262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.188262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.747293 (E_RNA) where: Base-Base interactions energy: -272.540 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.409 local terms energy: -128.798087 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -380.222027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.222027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.895981 (E_RNA) where: Base-Base interactions energy: -254.782 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.593 local terms energy: -127.520974 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -337.628981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.628981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.682524 (E_RNA) where: Base-Base interactions energy: -242.378 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.994 local terms energy: -100.310504 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -17.802 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -536.596827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.596827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452502 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.824 local terms energy: -160.914710 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -534.146783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.146783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.062959 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.091 local terms energy: -174.073163 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -515.554000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.554000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.558232 (E_RNA) where: Base-Base interactions energy: -362.217 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.154 local terms energy: -160.187225 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -499.936885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.739382 (E_RNA) where: Base-Base interactions energy: -349.191 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.110 local terms energy: -156.438396 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.144 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -485.986277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.475573 (E_RNA) where: Base-Base interactions energy: -342.280 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.549 local terms energy: -148.646843 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -432.584221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.584221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.564930 (E_RNA) where: Base-Base interactions energy: -306.292 where: short stacking energy: -116.170 Base-Backbone interact. energy: -1.650 local terms energy: -132.622662 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -475.295310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.295310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.590365 (E_RNA) where: Base-Base interactions energy: -344.605 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.789 local terms energy: -137.196545 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -393.269976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.269976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.737796 (E_RNA) where: Base-Base interactions energy: -270.507 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.080 local terms energy: -123.150759 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -404.437931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.437931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.475727 (E_RNA) where: Base-Base interactions energy: -284.512 where: short stacking energy: -107.302 Base-Backbone interact. energy: 1.296 local terms energy: -123.259745 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -360.790176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.790176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.842627 (E_RNA) where: Base-Base interactions energy: -242.364 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.223 local terms energy: -121.255660 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -541.838766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.838766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483476 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.194 local terms energy: -174.038464 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -46.127 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -520.308588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.308588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.430671 (E_RNA) where: Base-Base interactions energy: -369.258 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.067 local terms energy: -157.105516 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -513.230304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.230304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141800 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.621 local terms energy: -148.757460 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -44.908 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -504.677886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.677886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164568 (E_RNA) where: Base-Base interactions energy: -353.221 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.199 local terms energy: -156.744727 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -469.007671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.007671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.452708 (E_RNA) where: Base-Base interactions energy: -335.365 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.250 local terms energy: -140.837711 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -457.116275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.116275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.115874 (E_RNA) where: Base-Base interactions energy: -314.006 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.779 local terms energy: -146.330515 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -466.982103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.982103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.230398 (E_RNA) where: Base-Base interactions energy: -329.293 where: short stacking energy: -135.191 Base-Backbone interact. energy: -0.061 local terms energy: -141.876719 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -41.206 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -379.222466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.222466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.001581 (E_RNA) where: Base-Base interactions energy: -272.035 where: short stacking energy: -114.430 Base-Backbone interact. energy: 0.097 local terms energy: -109.063063 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -406.426311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.426311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.749186 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -113.916 Base-Backbone interact. energy: 1.741 local terms energy: -131.602167 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -354.228851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.619443 (E_RNA) where: Base-Base interactions energy: -237.678 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.250 local terms energy: -122.691244 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -535.797475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.221107 (E_RNA) where: Base-Base interactions energy: -381.525 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.092 local terms energy: -162.603959 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -513.007931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.007931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.014144 (E_RNA) where: Base-Base interactions energy: -350.064 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.475 local terms energy: -166.475430 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -489.028503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166980 (E_RNA) where: Base-Base interactions energy: -342.833 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.344 local terms energy: -151.990004 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -43.715 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: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -511.088726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.088726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.834482 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.490 local terms energy: -152.785784 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -44.524 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -460.401320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.401320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081583 (E_RNA) where: Base-Base interactions energy: -309.925 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.315 local terms energy: -157.841358 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -469.740114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.740114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.224889 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -149.470 Base-Backbone interact. energy: 0.057 local terms energy: -145.549144 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -466.932663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.932663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.242959 (E_RNA) where: Base-Base interactions energy: -331.746 where: short stacking energy: -129.686 Base-Backbone interact. energy: -0.584 local terms energy: -138.912584 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -41.055 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -401.348470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.348470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.742207 (E_RNA) where: Base-Base interactions energy: -278.461 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.715 local terms energy: -123.565574 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -19.987 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: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -385.642669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.642669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.524930 (E_RNA) where: Base-Base interactions energy: -273.410 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.797 local terms energy: -114.318644 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -369.801756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.801756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468717 (E_RNA) where: Base-Base interactions energy: -266.678 where: short stacking energy: -106.991 Base-Backbone interact. energy: 0.096 local terms energy: -109.886734 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -27.747 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -539.821788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294700 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.046 local terms energy: -162.027622 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -506.294791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.294791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.651847 (E_RNA) where: Base-Base interactions energy: -349.103 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.821 local terms energy: -161.727280 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -488.091999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.091999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.085751 (E_RNA) where: Base-Base interactions energy: -339.785 where: short stacking energy: -128.500 Base-Backbone interact. energy: -1.817 local terms energy: -153.482845 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -477.436028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.436028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.842286 (E_RNA) where: Base-Base interactions energy: -343.204 where: short stacking energy: -150.830 Base-Backbone interact. energy: 1.219 local terms energy: -141.856549 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -43.195 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -484.987410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.037513 (E_RNA) where: Base-Base interactions energy: -342.746 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.215 local terms energy: -150.076184 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -40.404 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -456.493274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.493274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.021920 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.444 local terms energy: -148.679381 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -489.021074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.021074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667112 (E_RNA) where: Base-Base interactions energy: -333.536 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.186 local terms energy: -158.945565 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -415.683023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.683023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.153769 (E_RNA) where: Base-Base interactions energy: -278.343 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.289 local terms energy: -139.521506 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -370.084588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.084588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.610430 (E_RNA) where: Base-Base interactions energy: -256.710 where: short stacking energy: -108.852 Base-Backbone interact. energy: -0.798 local terms energy: -113.102433 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -21.156 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -383.368779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.368779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.875827 (E_RNA) where: Base-Base interactions energy: -261.384 where: short stacking energy: -101.895 Base-Backbone interact. energy: -1.349 local terms energy: -122.142549 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -26.000 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -544.344003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.344003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.720354 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.358 local terms energy: -171.304103 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -517.457188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.457188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.375819 (E_RNA) where: Base-Base interactions energy: -364.540 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.745 local terms energy: -156.090528 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -45.996 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: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -493.923000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.730882 (E_RNA) where: Base-Base interactions energy: -345.074 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.230 local terms energy: -153.427204 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -489.232780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007983 (E_RNA) where: Base-Base interactions energy: -355.049 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.089 local terms energy: -140.869468 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -38.637 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: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -475.689856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.689856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022341 (E_RNA) where: Base-Base interactions energy: -330.048 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.142 local terms energy: -153.832957 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -435.757232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.757232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.977715 (E_RNA) where: Base-Base interactions energy: -314.784 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.809 local terms energy: -125.384985 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -26.722 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: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -471.211114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.211114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.392195 (E_RNA) where: Base-Base interactions energy: -330.589 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.325 local terms energy: -147.478880 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -383.789209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087028 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.484 local terms energy: -122.262635 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -25.130 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -405.496374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.914994 (E_RNA) where: Base-Base interactions energy: -287.747 where: short stacking energy: -118.833 Base-Backbone interact. energy: -1.308 local terms energy: -119.859855 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -387.666011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.666011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.941120 (E_RNA) where: Base-Base interactions energy: -274.903 where: short stacking energy: -114.259 Base-Backbone interact. energy: -0.075 local terms energy: -117.962987 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -33.670 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -542.404296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.404296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057792 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.181 local terms energy: -162.293815 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -529.663637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.663637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.253817 (E_RNA) where: Base-Base interactions energy: -391.346 where: short stacking energy: -151.009 Base-Backbone interact. energy: -1.077 local terms energy: -144.830804 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -505.750424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021668 (E_RNA) where: Base-Base interactions energy: -360.884 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.149 local terms energy: -149.989028 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -500.287291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.287291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.377027 (E_RNA) where: Base-Base interactions energy: -347.308 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.604 local terms energy: -158.464517 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -492.259568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.647856 (E_RNA) where: Base-Base interactions energy: -349.110 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.230 local terms energy: -149.307898 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 6.388 (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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -496.924844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.064439 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.102 local terms energy: -152.050238 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.767 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -450.423373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.423373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.131014 (E_RNA) where: Base-Base interactions energy: -321.840 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.568 local terms energy: -133.723618 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -385.183289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.183289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.985087 (E_RNA) where: Base-Base interactions energy: -270.517 where: short stacking energy: -105.764 Base-Backbone interact. energy: -0.321 local terms energy: -117.147900 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 2.802 (S_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: 193 Temperature: 1.300000 Total energy: -417.573045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.573045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.839255 (E_RNA) where: Base-Base interactions energy: -297.665 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.090 local terms energy: -127.083847 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -33.286 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -406.638129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.638129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.716959 (E_RNA) where: Base-Base interactions energy: -284.090 where: short stacking energy: -112.683 Base-Backbone interact. energy: -0.045 local terms energy: -130.582377 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -549.931753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529571 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.114 local terms energy: -165.224007 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -47.335 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -535.000994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.000994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950366 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.157 local terms energy: -162.097456 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 7.949 (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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -502.057164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.057164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008005 (E_RNA) where: Base-Base interactions energy: -347.797 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.059 local terms energy: -161.151502 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -506.067231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.067231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.538508 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.451 local terms energy: -151.257597 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.559 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -486.259685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.259685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.459124 (E_RNA) where: Base-Base interactions energy: -326.889 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.060 local terms energy: -165.510224 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -44.030 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -467.306448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.306448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.425195 (E_RNA) where: Base-Base interactions energy: -335.926 where: short stacking energy: -130.463 Base-Backbone interact. energy: 0.011 local terms energy: -138.510331 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -457.337529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.337529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.475962 (E_RNA) where: Base-Base interactions energy: -316.130 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.815 local terms energy: -147.531182 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -41.407 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -389.380046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.084989 (E_RNA) where: Base-Base interactions energy: -272.590 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.287 local terms energy: -119.208420 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -25.914 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -445.222091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.222091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.559831 (E_RNA) where: Base-Base interactions energy: -323.431 where: short stacking energy: -144.414 Base-Backbone interact. energy: -0.059 local terms energy: -128.069637 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -39.911 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -374.839785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.839785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.060665 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -104.596 Base-Backbone interact. energy: -1.151 local terms energy: -116.765722 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -545.749616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225447 (E_RNA) where: Base-Base interactions energy: -379.348 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.408 local terms energy: -172.469835 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.099 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -514.738625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.738625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.661471 (E_RNA) where: Base-Base interactions energy: -360.202 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.428 local terms energy: -158.031315 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -46.616 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -521.194996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.194996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.114423 (E_RNA) where: Base-Base interactions energy: -369.261 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.255 local terms energy: -156.598014 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -45.522 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -499.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.097446 (E_RNA) where: Base-Base interactions energy: -362.182 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.548 local terms energy: -141.366824 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -474.411255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.223822 (E_RNA) where: Base-Base interactions energy: -331.505 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.898 local terms energy: -147.820384 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -40.026 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: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -476.228362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.228362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.222398 (E_RNA) where: Base-Base interactions energy: -336.062 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.604 local terms energy: -147.556914 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 7.994 (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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -439.829223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.829223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.338915 (E_RNA) where: Base-Base interactions energy: -297.330 where: short stacking energy: -132.805 Base-Backbone interact. energy: -2.295 local terms energy: -146.713754 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -431.091606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.091606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.280060 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -126.251 Base-Backbone interact. energy: 0.078 local terms energy: -132.991744 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -37.258 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -356.958068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.958068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.959885 (E_RNA) where: Base-Base interactions energy: -257.571 where: short stacking energy: -105.995 Base-Backbone interact. energy: -0.216 local terms energy: -102.173015 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -355.526491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.526491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.090151 (E_RNA) where: Base-Base interactions energy: -234.619 where: short stacking energy: -101.478 Base-Backbone interact. energy: -1.591 local terms energy: -122.880059 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -19.335 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: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -539.510365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.510365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.596473 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.791 local terms energy: -167.207565 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -523.588425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.588425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419577 (E_RNA) where: Base-Base interactions energy: -365.451 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.383 local terms energy: -163.585083 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -533.158692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.158692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678737 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.154 local terms energy: -157.377121 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -504.284975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.284975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.522017 (E_RNA) where: Base-Base interactions energy: -360.732 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.179 local terms energy: -149.611133 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -45.031 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: 196 Temperature: 1.100000 Total energy: -488.563026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.695387 (E_RNA) where: Base-Base interactions energy: -347.382 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.011 local terms energy: -146.302946 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -46.915 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -452.945403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.945403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.743861 (E_RNA) where: Base-Base interactions energy: -321.348 where: short stacking energy: -137.904 Base-Backbone interact. energy: 1.613 local terms energy: -137.008766 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -35.839 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -436.679320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.679320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.372036 (E_RNA) where: Base-Base interactions energy: -297.344 where: short stacking energy: -134.382 Base-Backbone interact. energy: -0.053 local terms energy: -143.974276 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -35.253 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -431.805159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.805159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.513711 (E_RNA) where: Base-Base interactions energy: -303.000 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.529 local terms energy: -132.984186 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -365.384425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.384425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.168216 (E_RNA) where: Base-Base interactions energy: -257.623 where: short stacking energy: -108.258 Base-Backbone interact. energy: -1.495 local terms energy: -112.050292 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -23.601 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -360.302921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.302921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.175485 (E_RNA) where: Base-Base interactions energy: -256.656 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.650 local terms energy: -106.869846 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -26.196 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -541.023616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.023616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.001789 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.264 local terms energy: -170.871886 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.161 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -537.253136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.253136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.206830 (E_RNA) where: Base-Base interactions energy: -379.160 where: short stacking energy: -149.097 Base-Backbone interact. energy: -1.159 local terms energy: -162.887667 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -44.575 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: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -511.170932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.170932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764441 (E_RNA) where: Base-Base interactions energy: -352.078 where: short stacking energy: -162.146 Base-Backbone interact. energy: -1.057 local terms energy: -164.629569 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -505.142611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.142611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.172863 (E_RNA) where: Base-Base interactions energy: -355.357 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.177 local terms energy: -154.638810 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -483.074954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.074954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.625351 (E_RNA) where: Base-Base interactions energy: -337.848 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.024 local terms energy: -152.752821 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -455.942410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.942410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.877240 (E_RNA) where: Base-Base interactions energy: -309.309 where: short stacking energy: -132.345 Base-Backbone interact. energy: 0.339 local terms energy: -150.907140 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -457.750583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.750583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.647271 (E_RNA) where: Base-Base interactions energy: -323.706 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.021 local terms energy: -139.920256 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -435.946478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.946478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865601 (E_RNA) where: Base-Base interactions energy: -311.138 where: short stacking energy: -129.611 Base-Backbone interact. energy: 0.580 local terms energy: -128.307586 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -36.187 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -372.317679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.317679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.021241 (E_RNA) where: Base-Base interactions energy: -255.266 where: short stacking energy: -96.146 Base-Backbone interact. energy: 1.130 local terms energy: -118.885356 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -370.039836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.039836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.813555 (E_RNA) where: Base-Base interactions energy: -255.718 where: short stacking energy: -105.857 Base-Backbone interact. energy: 0.227 local terms energy: -122.322966 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -540.771644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.771644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.938324 (E_RNA) where: Base-Base interactions energy: -376.763 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.158 local terms energy: -168.017407 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -537.364708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.364708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035075 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.240 local terms energy: -156.587542 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -46.432 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: 198 Temperature: 1.000000 Total energy: -495.475876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.475876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.222299 (E_RNA) where: Base-Base interactions energy: -348.111 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.706 local terms energy: -151.405475 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -477.161094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.161094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.065329 (E_RNA) where: Base-Base interactions energy: -344.798 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.246 local terms energy: -139.021397 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -40.231 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -481.287532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.287532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.030515 (E_RNA) where: Base-Base interactions energy: -343.801 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.033 local terms energy: -145.197009 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -41.497 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -462.148084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.148084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.885448 (E_RNA) where: Base-Base interactions energy: -333.011 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.516 local terms energy: -133.358373 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -433.290849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.290849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.786766 (E_RNA) where: Base-Base interactions energy: -301.531 where: short stacking energy: -137.200 Base-Backbone interact. energy: -0.602 local terms energy: -136.653832 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -38.296 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -429.393266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.393266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.414676 (E_RNA) where: Base-Base interactions energy: -295.997 where: short stacking energy: -124.265 Base-Backbone interact. energy: -0.333 local terms energy: -137.084889 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -39.784 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -371.451765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.451765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.994654 (E_RNA) where: Base-Base interactions energy: -252.111 where: short stacking energy: -106.197 Base-Backbone interact. energy: -1.232 local terms energy: -120.651821 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -363.077291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.077291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.059496 (E_RNA) where: Base-Base interactions energy: -250.832 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.456 local terms energy: -118.771393 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -21.403 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -529.861331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.861331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777326 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.043 local terms energy: -163.693611 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -520.016062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.016062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.946905 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.053 local terms energy: -155.027668 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -43.044 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: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -537.171810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535431 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.253 local terms energy: -156.647944 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -507.337003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.337003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.359606 (E_RNA) where: Base-Base interactions energy: -360.427 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.053 local terms energy: -152.880093 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -49.014 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -491.870211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.481957 (E_RNA) where: Base-Base interactions energy: -344.935 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.152 local terms energy: -151.395081 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -452.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.739893 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -127.766 Base-Backbone interact. energy: 0.105 local terms energy: -141.335339 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 1.536 (S_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: 199 Temperature: 1.200000 Total energy: -451.068837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.068837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685575 (E_RNA) where: Base-Base interactions energy: -324.331 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.021 local terms energy: -131.333693 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -428.414657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.414657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.433066 (E_RNA) where: Base-Base interactions energy: -295.123 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.339 local terms energy: -135.970891 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 3.018 (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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -400.072553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.072553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.112794 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.023 local terms energy: -143.332616 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -345.281550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.281550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.537973 (E_RNA) where: Base-Base interactions energy: -246.196 where: short stacking energy: -98.089 Base-Backbone interact. energy: -0.512 local terms energy: -101.829758 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -17.492 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -534.018249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.018249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.373265 (E_RNA) where: Base-Base interactions energy: -372.217 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.004 local terms energy: -169.152897 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -526.322803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540390 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.204 local terms energy: -158.149685 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.639 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -527.899730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347449 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.812 local terms energy: -155.696239 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 7.448 (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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -499.661277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041382 (E_RNA) where: Base-Base interactions energy: -363.100 where: short stacking energy: -142.209 Base-Backbone interact. energy: -0.651 local terms energy: -143.290498 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 7.380 (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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -459.619045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.619045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.575586 (E_RNA) where: Base-Base interactions energy: -332.665 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.555 local terms energy: -131.354919 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -436.557089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.557089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.051742 (E_RNA) where: Base-Base interactions energy: -303.202 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.375 local terms energy: -134.474103 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -36.298 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -412.809868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.809868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.180851 (E_RNA) where: Base-Base interactions energy: -286.263 where: short stacking energy: -131.691 Base-Backbone interact. energy: 0.298 local terms energy: -129.215935 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -35.103 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -451.669724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.669724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.971062 (E_RNA) where: Base-Base interactions energy: -318.789 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.412 local terms energy: -138.769882 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -45.340 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -386.536008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.536008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.751176 (E_RNA) where: Base-Base interactions energy: -271.010 where: short stacking energy: -117.175 Base-Backbone interact. energy: -2.641 local terms energy: -115.099874 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -361.869011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.869011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985305 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -104.963 Base-Backbone interact. energy: -0.194 local terms energy: -110.287840 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -23.235 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -532.695476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.252855 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.018 local terms energy: -169.268892 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -530.503940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923650 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.168 local terms energy: -154.012744 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -519.636970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.636970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884727 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.940 local terms energy: -138.452078 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -42.352 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: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -488.863792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.863792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.231296 (E_RNA) where: Base-Base interactions energy: -359.129 where: short stacking energy: -152.823 Base-Backbone interact. energy: -1.120 local terms energy: -133.981965 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -480.001782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.001782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.628596 (E_RNA) where: Base-Base interactions energy: -354.178 where: short stacking energy: -142.664 Base-Backbone interact. energy: -0.258 local terms energy: -132.192796 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -454.897985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.897985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.666804 (E_RNA) where: Base-Base interactions energy: -309.089 where: short stacking energy: -142.484 Base-Backbone interact. energy: -1.082 local terms energy: -147.495743 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -38.779 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -425.325314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.325314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.639507 (E_RNA) where: Base-Base interactions energy: -302.884 where: short stacking energy: -115.526 Base-Backbone interact. energy: 0.145 local terms energy: -124.900970 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -447.818806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.818806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.106369 (E_RNA) where: Base-Base interactions energy: -315.052 where: short stacking energy: -129.533 Base-Backbone interact. energy: -0.735 local terms energy: -138.318796 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -410.901960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.901960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.591486 (E_RNA) where: Base-Base interactions energy: -298.049 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.365 local terms energy: -121.177474 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -388.110145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.110145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.854013 (E_RNA) where: Base-Base interactions energy: -254.108 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.636 local terms energy: -135.110128 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -31.791 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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -531.738175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.738175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.490829 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -148.360 Base-Backbone interact. energy: 0.927 local terms energy: -150.192648 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 3.753 (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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -527.187475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.187475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.521530 (E_RNA) where: Base-Base interactions energy: -362.234 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.805 local terms energy: -171.483284 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -516.698980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.698980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.884424 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.367 local terms energy: -162.054490 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -490.235850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.235850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.055694 (E_RNA) where: Base-Base interactions energy: -358.077 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.255 local terms energy: -136.724010 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -486.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.687027 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.571 local terms energy: -132.927571 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -444.483368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.483368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.145300 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -123.967 Base-Backbone interact. energy: -1.117 local terms energy: -138.875013 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 2.662 (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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -458.004747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.146663 (E_RNA) where: Base-Base interactions energy: -325.944 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.966 local terms energy: -138.236744 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -433.075700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.075700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.024991 (E_RNA) where: Base-Base interactions energy: -303.664 where: short stacking energy: -123.409 Base-Backbone interact. energy: 0.964 local terms energy: -136.324770 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -35.890 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -434.258872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.258872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.598432 (E_RNA) where: Base-Base interactions energy: -307.738 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.190 local terms energy: -132.671081 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -37.953 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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -427.677052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.677052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.984894 (E_RNA) where: Base-Base interactions energy: -298.793 where: short stacking energy: -128.513 Base-Backbone interact. energy: -0.521 local terms energy: -133.671160 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -522.324637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.324637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.832611 (E_RNA) where: Base-Base interactions energy: -353.298 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.786 local terms energy: -174.748448 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 6.508 (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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -538.941448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.941448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.826885 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.193 local terms energy: -161.476889 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 3.885 (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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -513.941151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.941151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.003406 (E_RNA) where: Base-Base interactions energy: -356.860 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.004 local terms energy: -164.138446 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -494.149311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797476 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.039 local terms energy: -152.430599 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -490.433738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.433738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.273266 (E_RNA) where: Base-Base interactions energy: -353.289 where: short stacking energy: -149.595 Base-Backbone interact. energy: -1.693 local terms energy: -140.291594 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -485.485360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.485360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.450525 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.002 local terms energy: -147.161921 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 6.965 (S_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: 203 Temperature: 1.200000 Total energy: -436.110821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.110821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.246041 (E_RNA) where: Base-Base interactions energy: -302.917 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.655 local terms energy: -134.673966 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -439.897727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.897727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639591 (E_RNA) where: Base-Base interactions energy: -309.274 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.561 local terms energy: -134.804208 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.903 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -428.819009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.819009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.627662 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -131.893 Base-Backbone interact. energy: -0.643 local terms energy: -117.321101 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -408.309772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.309772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.819359 (E_RNA) where: Base-Base interactions energy: -299.309 where: short stacking energy: -124.320 Base-Backbone interact. energy: 0.783 local terms energy: -119.292912 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -539.611987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.611987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973068 (E_RNA) where: Base-Base interactions energy: -377.406 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.133 local terms energy: -168.433399 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -51.389 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -526.897884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192963 (E_RNA) where: Base-Base interactions energy: -374.284 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.007 local terms energy: -158.901426 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -517.229920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.543547 (E_RNA) where: Base-Base interactions energy: -369.176 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.083 local terms energy: -156.285436 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 8.314 (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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -507.789313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.789313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.068585 (E_RNA) where: Base-Base interactions energy: -357.017 where: short stacking energy: -166.572 Base-Backbone interact. energy: 0.463 local terms energy: -155.514603 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -493.919999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.919999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.373096 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.167 local terms energy: -137.597042 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -471.152092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.152092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.279021 (E_RNA) where: Base-Base interactions energy: -334.116 where: short stacking energy: -144.949 Base-Backbone interact. energy: 0.012 local terms energy: -142.174989 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -474.871183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.871183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.266537 (E_RNA) where: Base-Base interactions energy: -324.111 where: short stacking energy: -135.491 Base-Backbone interact. energy: -0.288 local terms energy: -155.867829 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -40.978 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -426.442740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.442740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.489929 (E_RNA) where: Base-Base interactions energy: -296.599 where: short stacking energy: -123.432 Base-Backbone interact. energy: -0.055 local terms energy: -130.836116 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -421.339808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.339808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.298562 (E_RNA) where: Base-Base interactions energy: -294.162 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.635 local terms energy: -131.502126 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -373.659004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.659004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.814908 (E_RNA) where: Base-Base interactions energy: -258.068 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.298 local terms energy: -117.449418 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -540.766927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.766927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274858 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.193 local terms energy: -159.743807 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.681 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -536.117360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.117360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290160 (E_RNA) where: Base-Base interactions energy: -372.603 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.133 local terms energy: -170.553400 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -513.680981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.680981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.192005 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.769 local terms energy: -154.459915 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -45.149 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -505.133270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441238 (E_RNA) where: Base-Base interactions energy: -359.770 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.041 local terms energy: -149.630621 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -480.944843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.944843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.634002 (E_RNA) where: Base-Base interactions energy: -327.886 where: short stacking energy: -139.845 Base-Backbone interact. energy: -1.391 local terms energy: -159.356850 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -454.532344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.532344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.416300 (E_RNA) where: Base-Base interactions energy: -318.765 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.922 local terms energy: -138.729754 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -35.276 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -449.473358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.469089 (E_RNA) where: Base-Base interactions energy: -324.378 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.225 local terms energy: -132.865616 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -453.086321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.086321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.425036 (E_RNA) where: Base-Base interactions energy: -318.514 where: short stacking energy: -129.636 Base-Backbone interact. energy: -0.480 local terms energy: -139.430834 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -403.641280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.641280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.235199 (E_RNA) where: Base-Base interactions energy: -287.254 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.201 local terms energy: -118.780066 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -32.174 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -361.500456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.500456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.275116 (E_RNA) where: Base-Base interactions energy: -250.604 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.821 local terms energy: -111.849789 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -551.611408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525395 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.200 local terms energy: -165.581887 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.201 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -535.486880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.486880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518514 (E_RNA) where: Base-Base interactions energy: -378.356 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.110 local terms energy: -165.052839 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.809 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -494.408643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.136428 (E_RNA) where: Base-Base interactions energy: -341.144 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.844 local terms energy: -157.148546 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -43.540 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -501.550653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.550653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704809 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.445 local terms energy: -153.084887 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -513.162200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.162200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.678545 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.950 local terms energy: -154.035201 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -472.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.371585 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.409 local terms energy: -144.941009 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -445.957092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.957092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.608290 (E_RNA) where: Base-Base interactions energy: -312.567 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.208 local terms energy: -139.834189 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -443.629641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.629641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.679833 (E_RNA) where: Base-Base interactions energy: -307.733 where: short stacking energy: -134.297 Base-Backbone interact. energy: 1.958 local terms energy: -145.905055 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -39.752 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -384.917867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.786722 (E_RNA) where: Base-Base interactions energy: -284.022 where: short stacking energy: -104.000 Base-Backbone interact. energy: 0.718 local terms energy: -103.482775 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -372.272543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.272543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.265090 (E_RNA) where: Base-Base interactions energy: -257.283 where: short stacking energy: -107.898 Base-Backbone interact. energy: -1.105 local terms energy: -115.877291 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -539.267287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.955644 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -161.983 Base-Backbone interact. energy: -1.580 local terms energy: -159.644799 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -47.803 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -537.351013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.351013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.613344 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.818 local terms energy: -160.632294 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -503.295652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.063667 (E_RNA) where: Base-Base interactions energy: -354.663 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.797 local terms energy: -153.603685 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -46.898 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -498.280268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.607803 (E_RNA) where: Base-Base interactions energy: -354.678 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.196 local terms energy: -150.733808 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -46.092 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -478.195101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.195101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.324784 (E_RNA) where: Base-Base interactions energy: -342.979 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.109 local terms energy: -142.236916 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -473.548881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.548881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389172 (E_RNA) where: Base-Base interactions energy: -324.803 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.114 local terms energy: -153.471798 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -452.045374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.232411 (E_RNA) where: Base-Base interactions energy: -311.515 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.499 local terms energy: -145.219259 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.094 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -421.089799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.217517 (E_RNA) where: Base-Base interactions energy: -302.821 where: short stacking energy: -125.618 Base-Backbone interact. energy: 3.621 local terms energy: -129.017632 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -398.153347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.153347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.447134 (E_RNA) where: Base-Base interactions energy: -281.608 where: short stacking energy: -124.968 Base-Backbone interact. energy: -0.008 local terms energy: -118.831297 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -379.567270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.567270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.977095 (E_RNA) where: Base-Base interactions energy: -264.779 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.460 local terms energy: -116.738087 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -27.802 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -532.339831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.339831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146195 (E_RNA) where: Base-Base interactions energy: -372.096 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.199 local terms energy: -167.851621 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -528.685362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117400 (E_RNA) where: Base-Base interactions energy: -380.693 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.237 local terms energy: -152.187776 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.055 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -507.976912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.976912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.671599 (E_RNA) where: Base-Base interactions energy: -365.722 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.652 local terms energy: -148.297841 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -486.923142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.189630 (E_RNA) where: Base-Base interactions energy: -354.898 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.796 local terms energy: -136.495201 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -42.938 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -469.151947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.151947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.448885 (E_RNA) where: Base-Base interactions energy: -340.901 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.672 local terms energy: -132.875879 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 5.297 (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: 208 Temperature: 1.150000 Total energy: -461.387252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.387252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.325141 (E_RNA) where: Base-Base interactions energy: -323.145 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.085 local terms energy: -146.094444 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -437.970304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.970304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.893380 (E_RNA) where: Base-Base interactions energy: -317.009 where: short stacking energy: -130.996 Base-Backbone interact. energy: 0.045 local terms energy: -126.929260 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -37.713 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -411.573804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.573804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.200006 (E_RNA) where: Base-Base interactions energy: -286.119 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.187 local terms energy: -132.893962 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 7.626 (S_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: 208 Temperature: 1.300000 Total energy: -398.336809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.336809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.994676 (E_RNA) where: Base-Base interactions energy: -295.655 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.383 local terms energy: -104.956880 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -30.598 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -363.056174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.056174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.127391 (E_RNA) where: Base-Base interactions energy: -243.927 where: short stacking energy: -97.524 Base-Backbone interact. energy: -0.198 local terms energy: -121.002377 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -524.997833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.997833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.708784 (E_RNA) where: Base-Base interactions energy: -370.133 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.313 local terms energy: -162.262832 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -502.070315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.070315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.701816 (E_RNA) where: Base-Base interactions energy: -347.520 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.591 local terms energy: -158.591523 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -514.642346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540425 (E_RNA) where: Base-Base interactions energy: -364.851 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.376 local terms energy: -153.312717 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -43.577 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -498.612262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.240547 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.244 local terms energy: -143.295908 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -40.717 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -476.524327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.524327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834239 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -140.370 Base-Backbone interact. energy: 0.382 local terms energy: -135.781377 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -482.935714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.935714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.468232 (E_RNA) where: Base-Base interactions energy: -342.614 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.145 local terms energy: -145.709722 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -445.509952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.509952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240214 (E_RNA) where: Base-Base interactions energy: -321.160 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.231 local terms energy: -133.848748 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 9.730 (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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -401.776888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.776888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.882962 (E_RNA) where: Base-Base interactions energy: -272.501 where: short stacking energy: -118.744 Base-Backbone interact. energy: 0.886 local terms energy: -132.268172 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -383.799801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.191236 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -109.349 Base-Backbone interact. energy: -1.264 local terms energy: -129.599357 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -383.891228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.891228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.456386 (E_RNA) where: Base-Base interactions energy: -262.387 where: short stacking energy: -112.168 Base-Backbone interact. energy: -1.017 local terms energy: -123.052686 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -531.370324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.312963 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.588 local terms energy: -162.852639 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -516.881370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.615513 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.647 local terms energy: -163.846942 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -46.987 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -506.131085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.180259 (E_RNA) where: Base-Base interactions energy: -359.871 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.805 local terms energy: -152.504604 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -38.174 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -513.237709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.237709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.529970 (E_RNA) where: Base-Base interactions energy: -363.530 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.136 local terms energy: -156.863940 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -477.272064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.272064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.825240 (E_RNA) where: Base-Base interactions energy: -337.571 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.950 local terms energy: -145.304018 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -39.364 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: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -467.283219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.283219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.925638 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.399 local terms energy: -146.937780 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -446.207563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.207563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.178086 (E_RNA) where: Base-Base interactions energy: -302.229 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.549 local terms energy: -149.399655 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -416.578614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.578614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.406047 (E_RNA) where: Base-Base interactions energy: -300.742 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.824 local terms energy: -116.840439 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -409.424203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.424203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.774587 (E_RNA) where: Base-Base interactions energy: -295.098 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.809 local terms energy: -115.867053 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -344.422015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.422015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.535745 (E_RNA) where: Base-Base interactions energy: -236.192 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.219 local terms energy: -111.124684 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -524.112525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.112525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.734188 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.104 local terms energy: -154.475202 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.412 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: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -515.730116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.730116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831571 (E_RNA) where: Base-Base interactions energy: -356.177 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.062 local terms energy: -165.592515 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -483.426697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.426697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947963 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.622 local terms energy: -149.013747 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -41.173 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -505.835640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.835640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.020286 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.187 local terms energy: -145.363267 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -47.724 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -497.700914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.700914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.906369 (E_RNA) where: Base-Base interactions energy: -354.853 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.969 local terms energy: -149.084945 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -45.219 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -467.322931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.322931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.284367 (E_RNA) where: Base-Base interactions energy: -331.233 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.076 local terms energy: -141.975664 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -463.363901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.363901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.650653 (E_RNA) where: Base-Base interactions energy: -332.585 where: short stacking energy: -150.723 Base-Backbone interact. energy: -1.155 local terms energy: -135.910563 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -37.381 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -419.522178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.522178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.738147 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.922 local terms energy: -116.012618 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -387.902521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.902521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.440646 (E_RNA) where: Base-Base interactions energy: -266.082 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.398 local terms energy: -124.960633 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -356.169919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.169919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.639756 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.302 local terms energy: -113.285506 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -529.852756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772366 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.029 local terms energy: -166.571131 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -522.325566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.297833 (E_RNA) where: Base-Base interactions energy: -367.459 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.388 local terms energy: -159.451172 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -49.081 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -498.407500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.407500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.585173 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.002 local terms energy: -150.334373 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -491.532428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.532428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.119998 (E_RNA) where: Base-Base interactions energy: -339.904 where: short stacking energy: -145.891 Base-Backbone interact. energy: -1.068 local terms energy: -155.148716 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -462.145686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.145686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.102691 (E_RNA) where: Base-Base interactions energy: -317.095 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.194 local terms energy: -150.814260 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -477.462684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.462684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.641879 (E_RNA) where: Base-Base interactions energy: -341.198 where: short stacking energy: -131.518 Base-Backbone interact. energy: -1.049 local terms energy: -142.394594 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -441.632725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.632725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.995490 (E_RNA) where: Base-Base interactions energy: -307.778 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.067 local terms energy: -141.150212 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -39.099 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: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -423.971949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.971949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.876506 (E_RNA) where: Base-Base interactions energy: -291.805 where: short stacking energy: -125.178 Base-Backbone interact. energy: -0.020 local terms energy: -135.052004 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -363.576967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.576967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.997612 (E_RNA) where: Base-Base interactions energy: -256.666 where: short stacking energy: -118.177 Base-Backbone interact. energy: 1.293 local terms energy: -111.624548 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -378.588465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.588465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.987814 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.819 local terms energy: -112.035515 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -535.678449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.678449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236397 (E_RNA) where: Base-Base interactions energy: -375.493 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.982 local terms energy: -165.762101 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.294 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -519.288048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.288048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.582790 (E_RNA) where: Base-Base interactions energy: -368.032 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.415 local terms energy: -157.135395 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -501.311227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.311227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.314382 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.199 local terms energy: -144.830866 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -485.491922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.491922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.813892 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -135.628 Base-Backbone interact. energy: 0.178 local terms energy: -153.959765 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -469.586383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.586383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.328113 (E_RNA) where: Base-Base interactions energy: -345.241 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.451 local terms energy: -127.635539 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -35.688 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -459.832701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.832701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.381819 (E_RNA) where: Base-Base interactions energy: -331.076 where: short stacking energy: -125.276 Base-Backbone interact. energy: 1.847 local terms energy: -135.153119 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -31.062 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -436.688369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.688369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.301038 (E_RNA) where: Base-Base interactions energy: -298.059 where: short stacking energy: -125.706 Base-Backbone interact. energy: -0.178 local terms energy: -141.064240 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -38.820 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -364.625747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.625747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.918059 (E_RNA) where: Base-Base interactions energy: -249.110 where: short stacking energy: -107.886 Base-Backbone interact. energy: -0.759 local terms energy: -117.048898 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -23.783 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -421.027001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.027001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.369583 (E_RNA) where: Base-Base interactions energy: -296.217 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.072 local terms energy: -127.081104 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -39.668 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -363.593268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.593268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.676458 (E_RNA) where: Base-Base interactions energy: -261.633 where: short stacking energy: -102.702 Base-Backbone interact. energy: 0.468 local terms energy: -103.511742 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 1.083 (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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -540.250274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048555 (E_RNA) where: Base-Base interactions energy: -382.043 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.358 local terms energy: -164.647541 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -524.449972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.449972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.002691 (E_RNA) where: Base-Base interactions energy: -368.050 where: short stacking energy: -165.786 Base-Backbone interact. energy: -1.030 local terms energy: -161.922561 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -526.811558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.811558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.139312 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.286 local terms energy: -159.759255 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -483.605123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.605123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.135267 (E_RNA) where: Base-Base interactions energy: -334.698 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.573 local terms energy: -151.864201 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -41.129 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -467.062314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.062314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.136586 (E_RNA) where: Base-Base interactions energy: -329.003 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.180 local terms energy: -142.954120 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -38.915 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -452.882131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.882131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.956977 (E_RNA) where: Base-Base interactions energy: -323.074 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.465 local terms energy: -136.418482 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -41.954 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -428.824712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.824712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.774405 (E_RNA) where: Base-Base interactions energy: -301.994 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.911 local terms energy: -129.869619 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -371.743776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.743776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.104799 (E_RNA) where: Base-Base interactions energy: -264.047 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.665 local terms energy: -109.392864 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -400.031202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.031202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.822227 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -107.596 Base-Backbone interact. energy: -0.157 local terms energy: -140.652398 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -378.209729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.926346 (E_RNA) where: Base-Base interactions energy: -267.887 where: short stacking energy: -112.342 Base-Backbone interact. energy: -0.559 local terms energy: -111.480041 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -23.768 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -539.814054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518422 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.709 local terms energy: -156.045318 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.946 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: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -518.148674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.148674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.435499 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -146.790 Base-Backbone interact. energy: -0.875 local terms energy: -146.839414 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -525.465868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.465868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.478939 (E_RNA) where: Base-Base interactions energy: -368.517 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.617 local terms energy: -160.344862 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -488.586207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.586207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.664291 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.809 local terms energy: -161.716757 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -40.380 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -480.408945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.408945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.257550 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.162 local terms energy: -151.898642 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -461.865970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.865970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.247229 (E_RNA) where: Base-Base interactions energy: -321.174 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.063 local terms energy: -146.009542 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -466.898560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.898560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.112540 (E_RNA) where: Base-Base interactions energy: -334.382 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.182 local terms energy: -139.548800 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 7.214 (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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -390.110358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.842029 (E_RNA) where: Base-Base interactions energy: -281.201 where: short stacking energy: -111.536 Base-Backbone interact. energy: -0.446 local terms energy: -109.195376 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -394.891389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.891389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.768359 (E_RNA) where: Base-Base interactions energy: -271.980 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.263 local terms energy: -124.525941 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -27.114 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -345.347210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.347210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.107690 (E_RNA) where: Base-Base interactions energy: -237.849 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.554 local terms energy: -110.704355 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -545.296898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.505972 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.608 local terms energy: -162.696452 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -532.091817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622259 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.786 local terms energy: -153.715818 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -501.800710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.981468 (E_RNA) where: Base-Base interactions energy: -348.071 where: short stacking energy: -151.511 Base-Backbone interact. energy: -1.445 local terms energy: -160.465122 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -504.066117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.237268 (E_RNA) where: Base-Base interactions energy: -340.395 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.038 local terms energy: -168.804380 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 5.171 (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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -472.415350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.415350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.607678 (E_RNA) where: Base-Base interactions energy: -325.641 where: short stacking energy: -134.283 Base-Backbone interact. energy: -0.260 local terms energy: -151.706609 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -454.618264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.618264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.482694 (E_RNA) where: Base-Base interactions energy: -329.472 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.103 local terms energy: -131.907856 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -434.643958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.643958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.668204 (E_RNA) where: Base-Base interactions energy: -316.656 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.075 local terms energy: -126.936906 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -377.347506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.347506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.738321 (E_RNA) where: Base-Base interactions energy: -264.603 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.710 local terms energy: -116.424935 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -22.846 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: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -391.300823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.440716 (E_RNA) where: Base-Base interactions energy: -270.586 where: short stacking energy: -106.594 Base-Backbone interact. energy: -1.362 local terms energy: -121.491875 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -332.119179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.119179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.986042 (E_RNA) where: Base-Base interactions energy: -220.545 where: short stacking energy: -96.217 Base-Backbone interact. energy: 0.670 local terms energy: -119.110977 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -21.714 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -549.648524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552441 (E_RNA) where: Base-Base interactions energy: -387.707 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.264 local terms energy: -167.580739 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -524.967386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.967386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543521 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -149.847 Base-Backbone interact. energy: 0.804 local terms energy: -161.227813 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -46.399 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -512.599888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.599888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.431262 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -144.800 Base-Backbone interact. energy: -0.069 local terms energy: -158.496163 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 6.831 (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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -511.947526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.947526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.175452 (E_RNA) where: Base-Base interactions energy: -353.333 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.959 local terms energy: -162.883299 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -470.355520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.355520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.894193 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.757 local terms energy: -142.901123 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -36.007 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -447.563978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.563978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.814180 (E_RNA) where: Base-Base interactions energy: -307.906 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.279 local terms energy: -144.628433 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -33.615 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -439.439503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.439503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.502283 (E_RNA) where: Base-Base interactions energy: -316.718 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.032 local terms energy: -130.752568 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -38.525 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -384.748027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.748027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.926343 (E_RNA) where: Base-Base interactions energy: -256.793 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.771 local terms energy: -130.362752 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -24.082 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -376.933432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.933432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.315017 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.186 local terms energy: -112.214839 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -372.477667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.477667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.732282 (E_RNA) where: Base-Base interactions energy: -257.041 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.877 local terms energy: -119.814307 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -27.152 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -549.978587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.978587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609057 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.264 local terms energy: -166.761328 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -527.022550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.637119 (E_RNA) where: Base-Base interactions energy: -364.016 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.090 local terms energy: -168.531160 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -51.479 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -513.998499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.998499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.970698 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.329 local terms energy: -148.491429 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -492.557134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.557134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.747313 (E_RNA) where: Base-Base interactions energy: -350.260 where: short stacking energy: -142.797 Base-Backbone interact. energy: 0.914 local terms energy: -148.400915 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -475.986942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.986942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.854880 (E_RNA) where: Base-Base interactions energy: -325.382 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.064 local terms energy: -155.409587 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -457.373079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.373079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.564255 (E_RNA) where: Base-Base interactions energy: -316.307 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.824 local terms energy: -147.433565 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -462.775827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.775827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.235367 (E_RNA) where: Base-Base interactions energy: -338.514 where: short stacking energy: -121.080 Base-Backbone interact. energy: 0.609 local terms energy: -128.330663 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -403.754102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.251409 (E_RNA) where: Base-Base interactions energy: -283.113 where: short stacking energy: -108.706 Base-Backbone interact. energy: -0.241 local terms energy: -126.897242 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -27.265 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -388.135055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.548886 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.478 local terms energy: -132.053719 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -370.035344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.035344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.194032 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.549 local terms energy: -101.823959 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -527.630020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.630020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.856265 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -162.650 Base-Backbone interact. energy: 0.028 local terms energy: -160.042462 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -521.865570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.865570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.811335 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.076 local terms energy: -151.793341 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.200 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -516.592150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.592150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298471 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.006 local terms energy: -160.011513 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -45.559 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -501.659314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.659314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.144038 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.210 local terms energy: -145.682347 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -45.355 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: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -504.970061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.970061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.289165 (E_RNA) where: Base-Base interactions energy: -360.449 where: short stacking energy: -151.281 Base-Backbone interact. energy: -1.002 local terms energy: -150.838567 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -46.955 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: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -466.942653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.942653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.971495 (E_RNA) where: Base-Base interactions energy: -328.736 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.685 local terms energy: -145.550651 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 8.029 (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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -442.546690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.546690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.096325 (E_RNA) where: Base-Base interactions energy: -323.548 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.250 local terms energy: -124.298335 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -387.131777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.131777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.979767 (E_RNA) where: Base-Base interactions energy: -257.560 where: short stacking energy: -109.897 Base-Backbone interact. energy: -0.496 local terms energy: -131.924066 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -410.060230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.060230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.842993 (E_RNA) where: Base-Base interactions energy: -274.367 where: short stacking energy: -110.754 Base-Backbone interact. energy: 0.324 local terms energy: -137.799990 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 1.783 (S_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: 219 Temperature: 1.350000 Total energy: -401.938891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.938891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.291368 (E_RNA) where: Base-Base interactions energy: -282.215 where: short stacking energy: -124.034 Base-Backbone interact. energy: -0.858 local terms energy: -123.218339 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -30.253 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -528.290612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.290612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.128616 (E_RNA) where: Base-Base interactions energy: -371.408 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.008 local terms energy: -161.712086 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -527.273054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603052 (E_RNA) where: Base-Base interactions energy: -367.477 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.678 local terms energy: -166.448374 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -44.908 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -514.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.449703 (E_RNA) where: Base-Base interactions energy: -351.577 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.468 local terms energy: -168.405150 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -491.413643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.413643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.330499 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.309 local terms energy: -149.361851 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -491.378465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330363 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.463 local terms energy: -156.962841 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 6.952 (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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -464.594765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.594765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.017216 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -142.694 Base-Backbone interact. energy: 0.684 local terms energy: -135.224031 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -35.571 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -446.295189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.295189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.442144 (E_RNA) where: Base-Base interactions energy: -307.204 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.124 local terms energy: -147.114767 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.964 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -394.838010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.838010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.959548 (E_RNA) where: Base-Base interactions energy: -266.206 where: short stacking energy: -110.190 Base-Backbone interact. energy: -1.261 local terms energy: -129.492744 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -438.341074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.964083 (E_RNA) where: Base-Base interactions energy: -313.312 where: short stacking energy: -130.494 Base-Backbone interact. energy: -0.443 local terms energy: -131.209010 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -31.791 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -380.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.250417 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -110.434 Base-Backbone interact. energy: -0.999 local terms energy: -115.491293 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 1.675 (S_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: 221 Temperature: 0.900000 Total energy: -538.605452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.857582 (E_RNA) where: Base-Base interactions energy: -373.399 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.309 local terms energy: -170.149390 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -517.161546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.161546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092860 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.129 local terms energy: -162.466217 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -43.183 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -513.317338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.457339 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.092 local terms energy: -147.650691 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -45.193 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -503.193471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.193471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.860104 (E_RNA) where: Base-Base interactions energy: -352.948 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.719 local terms energy: -155.193027 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.574 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -490.125716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.125716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.587548 (E_RNA) where: Base-Base interactions energy: -333.518 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.601 local terms energy: -164.468863 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 8.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -455.462601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.462601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.268406 (E_RNA) where: Base-Base interactions energy: -320.418 where: short stacking energy: -132.885 Base-Backbone interact. energy: -0.399 local terms energy: -139.451024 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -37.612 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -455.987784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.987784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.290672 (E_RNA) where: Base-Base interactions energy: -313.566 where: short stacking energy: -130.270 Base-Backbone interact. energy: -1.370 local terms energy: -148.354728 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -36.607 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -436.348466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.348466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.452138 (E_RNA) where: Base-Base interactions energy: -308.943 where: short stacking energy: -133.651 Base-Backbone interact. energy: -1.797 local terms energy: -131.712355 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -359.402692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.402692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.498292 (E_RNA) where: Base-Base interactions energy: -246.250 where: short stacking energy: -103.122 Base-Backbone interact. energy: -1.276 local terms energy: -114.972220 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -390.591307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.591307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.219309 (E_RNA) where: Base-Base interactions energy: -259.987 where: short stacking energy: -110.912 Base-Backbone interact. energy: 0.257 local terms energy: -131.489198 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -542.187839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.887639 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.170 local terms energy: -171.564969 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -524.338352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.642211 (E_RNA) where: Base-Base interactions energy: -360.318 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.353 local terms energy: -170.970870 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.610 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -521.909045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.909045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.599138 (E_RNA) where: Base-Base interactions energy: -369.843 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.599 local terms energy: -158.157410 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -45.461 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -515.071832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.071832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.840480 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.495 local terms energy: -151.963951 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.365 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: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -476.334633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.334633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.728456 (E_RNA) where: Base-Base interactions energy: -330.355 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.675 local terms energy: -153.698518 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 8.394 (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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -444.972615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.972615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.920536 (E_RNA) where: Base-Base interactions energy: -316.553 where: short stacking energy: -119.174 Base-Backbone interact. energy: 0.165 local terms energy: -134.532716 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -33.568 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: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -465.164212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.235688 (E_RNA) where: Base-Base interactions energy: -327.489 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.733 local terms energy: -144.013206 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -473.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.650148 (E_RNA) where: Base-Base interactions energy: -338.502 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.218 local terms energy: -138.929476 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -35.963 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -390.437582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.437582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.246240 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.451 local terms energy: -123.687572 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -30.352 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -363.062648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.062648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.266787 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -95.014 Base-Backbone interact. energy: -0.218 local terms energy: -108.998131 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -23.019 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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -537.198741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.678643 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -158.046 Base-Backbone interact. energy: 0.157 local terms energy: -167.158214 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -44.937 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: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -528.248665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.928265 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.132 local terms energy: -154.192808 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -520.351276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.351276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777263 (E_RNA) where: Base-Base interactions energy: -369.552 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.158 local terms energy: -153.067035 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -42.996 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -496.852219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.852219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.871559 (E_RNA) where: Base-Base interactions energy: -342.634 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.322 local terms energy: -158.915878 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -44.379 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: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -470.308571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.308571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.919474 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.087 local terms energy: -135.948799 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -39.023 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -455.727614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.727614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.383353 (E_RNA) where: Base-Base interactions energy: -323.013 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.096 local terms energy: -138.274413 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -452.178621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.178621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351000 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -145.141 Base-Backbone interact. energy: 0.707 local terms energy: -112.292091 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -34.428 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -427.947834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.947834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.681111 (E_RNA) where: Base-Base interactions energy: -305.535 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.631 local terms energy: -129.514507 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 7.733 (S_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: 223 Temperature: 1.300000 Total energy: -369.110481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.110481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.523955 (E_RNA) where: Base-Base interactions energy: -252.222 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.295 local terms energy: -119.006919 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -345.883514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.883514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.692297 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -86.300 Base-Backbone interact. energy: -0.472 local terms energy: -121.496261 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -24.530 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -534.976125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.474263 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.346 local terms energy: -165.332767 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -534.929595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.135518 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.030 local terms energy: -153.649675 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -44.184 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: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -531.481656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230711 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -157.584 Base-Backbone interact. energy: 0.016 local terms energy: -152.556337 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -482.629601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.629601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.478089 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.549 local terms energy: -146.410931 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -460.389435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.389435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.859605 (E_RNA) where: Base-Base interactions energy: -317.689 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.348 local terms energy: -146.822375 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -42.528 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: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -466.249799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.249799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.103052 (E_RNA) where: Base-Base interactions energy: -323.374 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.088 local terms energy: -147.640916 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -441.856636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.856636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.333466 (E_RNA) where: Base-Base interactions energy: -311.939 where: short stacking energy: -130.597 Base-Backbone interact. energy: -0.869 local terms energy: -134.525639 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -410.385337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.385337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.801009 (E_RNA) where: Base-Base interactions energy: -285.811 where: short stacking energy: -113.442 Base-Backbone interact. energy: -0.619 local terms energy: -129.371427 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -28.149 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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -395.808609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.808609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189113 (E_RNA) where: Base-Base interactions energy: -280.247 where: short stacking energy: -122.489 Base-Backbone interact. energy: -1.608 local terms energy: -116.333842 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -392.762486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.762486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.698649 (E_RNA) where: Base-Base interactions energy: -279.537 where: short stacking energy: -118.386 Base-Backbone interact. energy: 0.333 local terms energy: -117.494592 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -535.625824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.625824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.772319 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.112 local terms energy: -161.928688 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -524.149018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.050384 (E_RNA) where: Base-Base interactions energy: -371.073 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.688 local terms energy: -160.289031 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -515.823631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.823631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.440234 (E_RNA) where: Base-Base interactions energy: -368.297 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.373 local terms energy: -153.770938 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -491.532685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.532685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.874538 (E_RNA) where: Base-Base interactions energy: -345.620 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.149 local terms energy: -153.105685 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -495.085728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.085728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.629410 (E_RNA) where: Base-Base interactions energy: -359.699 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.199 local terms energy: -140.731704 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -462.944098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.944098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.088122 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.434 local terms energy: -152.672423 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -464.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427232 (E_RNA) where: Base-Base interactions energy: -331.943 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.036 local terms energy: -138.448271 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -394.864786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.864786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.275748 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -108.340 Base-Backbone interact. energy: -0.173 local terms energy: -130.858922 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 1.411 (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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -397.567883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.567883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.640231 (E_RNA) where: Base-Base interactions energy: -277.983 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.350 local terms energy: -124.306929 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -375.607467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.607467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.987292 (E_RNA) where: Base-Base interactions energy: -273.973 where: short stacking energy: -98.945 Base-Backbone interact. energy: 0.236 local terms energy: -103.249495 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -542.645549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.645549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040736 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.258 local terms energy: -170.998284 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -537.350834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484580 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.282 local terms energy: -166.116333 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -523.466364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.466364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352774 (E_RNA) where: Base-Base interactions energy: -363.810 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.130 local terms energy: -165.413024 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -489.224935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.224935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.792991 (E_RNA) where: Base-Base interactions energy: -346.642 where: short stacking energy: -150.482 Base-Backbone interact. energy: -1.052 local terms energy: -150.099120 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -46.609 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -495.120090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.999879 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -149.660 Base-Backbone interact. energy: -1.084 local terms energy: -136.550942 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -44.106 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -464.016469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.016469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371508 (E_RNA) where: Base-Base interactions energy: -337.692 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.505 local terms energy: -133.175067 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -445.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.740740 (E_RNA) where: Base-Base interactions energy: -318.464 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.403 local terms energy: -131.873903 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -40.011 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -409.146825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.146825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.052683 (E_RNA) where: Base-Base interactions energy: -282.475 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.915 local terms energy: -130.662756 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -29.134 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -396.441496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.441496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.644978 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.340 local terms energy: -127.911892 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -379.399681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.399681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.182984 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.966 local terms energy: -116.187260 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.783 (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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -541.743022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.743022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.454443 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.403 local terms energy: -171.990466 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -46.781 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -523.409092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.409092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.190101 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.057 local terms energy: -148.324108 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -524.031419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.031419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.368987 (E_RNA) where: Base-Base interactions energy: -371.760 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.095 local terms energy: -158.513442 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -522.316617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.316617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.764973 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.174 local terms energy: -165.945690 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -474.653012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.653012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903783 (E_RNA) where: Base-Base interactions energy: -340.798 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.049 local terms energy: -141.057259 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -482.390918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.390918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.096946 (E_RNA) where: Base-Base interactions energy: -344.014 where: short stacking energy: -144.348 Base-Backbone interact. energy: -0.132 local terms energy: -144.950296 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -453.594326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.594326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830782 (E_RNA) where: Base-Base interactions energy: -320.626 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.256 local terms energy: -138.948555 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -38.975 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -408.500959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.500959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.731890 (E_RNA) where: Base-Base interactions energy: -277.421 where: short stacking energy: -108.162 Base-Backbone interact. energy: 1.653 local terms energy: -134.963531 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -427.263993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.263993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.681464 (E_RNA) where: Base-Base interactions energy: -309.396 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.592 local terms energy: -122.694045 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -33.696 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -375.235706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.235706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.932694 (E_RNA) where: Base-Base interactions energy: -281.270 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.622 local terms energy: -97.041012 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -528.274942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.274942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.195053 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.392 local terms energy: -174.112638 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -531.484208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189744 (E_RNA) where: Base-Base interactions energy: -377.680 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.040 local terms energy: -160.469311 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -517.877133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.877133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.017447 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.735 local terms energy: -155.593540 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -505.861360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.861360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.284076 (E_RNA) where: Base-Base interactions energy: -356.534 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.346 local terms energy: -155.404983 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -456.903258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.903258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.524575 (E_RNA) where: Base-Base interactions energy: -311.392 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.988 local terms energy: -146.144291 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -473.016016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.016016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.641631 (E_RNA) where: Base-Base interactions energy: -327.978 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.438 local terms energy: -151.225693 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -42.956 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -404.735034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.735034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.485422 (E_RNA) where: Base-Base interactions energy: -279.072 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.668 local terms energy: -127.744791 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -421.386218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.386218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.756779 (E_RNA) where: Base-Base interactions energy: -310.118 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.211 local terms energy: -118.427468 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -33.011 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: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -427.694317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.694317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.023714 (E_RNA) where: Base-Base interactions energy: -303.451 where: short stacking energy: -107.710 Base-Backbone interact. energy: -0.034 local terms energy: -127.538782 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -32.296 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -411.486451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.486451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.168265 (E_RNA) where: Base-Base interactions energy: -284.151 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.664 local terms energy: -135.353473 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -535.937305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.937305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.139090 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.260 local terms energy: -159.574016 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -45.566 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: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -524.782865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.782865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698716 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.302 local terms energy: -155.627501 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -544.641773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426053 (E_RNA) where: Base-Base interactions energy: -386.096 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.145 local terms energy: -165.184982 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.508 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: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -490.041291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.041291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214004 (E_RNA) where: Base-Base interactions energy: -345.264 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.646 local terms energy: -150.303488 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -454.167276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.167276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.040505 (E_RNA) where: Base-Base interactions energy: -301.256 where: short stacking energy: -138.315 Base-Backbone interact. energy: 1.685 local terms energy: -156.470151 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -451.457208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.457208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.426095 (E_RNA) where: Base-Base interactions energy: -321.567 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.316 local terms energy: -135.543150 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -41.118 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: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -399.555983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.555983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.437028 (E_RNA) where: Base-Base interactions energy: -275.938 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.167 local terms energy: -126.332076 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -440.354255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.354255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.426882 (E_RNA) where: Base-Base interactions energy: -320.252 where: short stacking energy: -138.847 Base-Backbone interact. energy: 0.353 local terms energy: -127.527278 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -436.300527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.300527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.850033 (E_RNA) where: Base-Base interactions energy: -308.983 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.133 local terms energy: -134.734641 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -409.445428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.445428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.688671 (E_RNA) where: Base-Base interactions energy: -286.597 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.497 local terms energy: -127.595006 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -29.161 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -538.213716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.213716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943207 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.068 local terms energy: -174.582262 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -530.749561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.749561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917688 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.667 local terms energy: -161.937233 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.553 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: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -516.906852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.906852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.584249 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.184 local terms energy: -151.911138 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -47.520 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -505.621458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.621458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678987 (E_RNA) where: Base-Base interactions energy: -356.027 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.100 local terms energy: -154.551861 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -46.896 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -457.738991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.738991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.330081 (E_RNA) where: Base-Base interactions energy: -321.046 where: short stacking energy: -134.340 Base-Backbone interact. energy: -2.324 local terms energy: -139.959192 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -443.502587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.502587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.680136 (E_RNA) where: Base-Base interactions energy: -306.311 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.591 local terms energy: -138.777564 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -38.676 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -459.630492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.630492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.324047 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.356 local terms energy: -155.191152 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -392.757576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.757576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.470399 (E_RNA) where: Base-Base interactions energy: -271.352 where: short stacking energy: -113.527 Base-Backbone interact. energy: -1.801 local terms energy: -122.316923 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -427.270093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.270093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.949399 (E_RNA) where: Base-Base interactions energy: -302.876 where: short stacking energy: -131.853 Base-Backbone interact. energy: 1.676 local terms energy: -131.749465 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -388.761452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.761452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.943222 (E_RNA) where: Base-Base interactions energy: -272.500 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.929 local terms energy: -121.513854 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -550.491158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286036 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.140 local terms energy: -172.220652 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.635 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -526.978657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.978657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.341951 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -163.002 Base-Backbone interact. energy: 0.074 local terms energy: -165.358690 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.026 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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -522.191642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.191642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.743132 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.686 local terms energy: -157.486721 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -523.923923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.923923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.172504 (E_RNA) where: Base-Base interactions energy: -372.736 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.007 local terms energy: -157.429815 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -482.325234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.325234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.744694 (E_RNA) where: Base-Base interactions energy: -345.287 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.381 local terms energy: -143.076772 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -45.668 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -499.227569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.227569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334532 (E_RNA) where: Base-Base interactions energy: -353.231 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.104 local terms energy: -150.999119 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -45.915 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -437.327107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.327107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.480998 (E_RNA) where: Base-Base interactions energy: -289.910 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.897 local terms energy: -148.674302 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -433.964018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.964018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.616358 (E_RNA) where: Base-Base interactions energy: -312.063 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.196 local terms energy: -129.357669 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -44.054 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -411.289638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.289638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.432724 (E_RNA) where: Base-Base interactions energy: -278.830 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.602 local terms energy: -133.001360 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -396.200761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.200761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.077657 (E_RNA) where: Base-Base interactions energy: -276.182 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.231 local terms energy: -127.664822 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -531.759664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.948738 (E_RNA) where: Base-Base interactions energy: -370.200 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.889 local terms energy: -166.859107 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -47.882 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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -542.738406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.738406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928035 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -167.570 Base-Backbone interact. energy: 0.483 local terms energy: -168.273284 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -515.983445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.983445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.267159 (E_RNA) where: Base-Base interactions energy: -370.560 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.344 local terms energy: -151.363499 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -505.710589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.366947 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.009 local terms energy: -157.505738 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.719 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -497.880036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.980754 (E_RNA) where: Base-Base interactions energy: -340.131 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.354 local terms energy: -165.496240 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -47.369 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -473.010938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.010938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.405689 (E_RNA) where: Base-Base interactions energy: -332.953 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.214 local terms energy: -146.238385 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.289 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: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -455.961503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.961503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.008666 (E_RNA) where: Base-Base interactions energy: -339.822 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.143 local terms energy: -125.043913 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -410.567105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.567105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.273567 (E_RNA) where: Base-Base interactions energy: -285.598 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.256 local terms energy: -127.419384 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -414.731183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.731183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.910386 (E_RNA) where: Base-Base interactions energy: -295.872 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.765 local terms energy: -122.273040 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -393.735898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.735898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.832531 (E_RNA) where: Base-Base interactions energy: -271.147 where: short stacking energy: -108.476 Base-Backbone interact. energy: -1.331 local terms energy: -122.354125 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -531.234025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.234025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.626570 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.534 local terms energy: -154.034480 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -41.376 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -532.092897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.092897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.526716 (E_RNA) where: Base-Base interactions energy: -380.035 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.077 local terms energy: -157.414879 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -48.999 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: 233 Temperature: 1.000000 Total energy: -522.728575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.728575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.627564 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.055 local terms energy: -159.615266 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -41.628 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -489.181225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.181225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267009 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.110 local terms energy: -143.589400 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -489.982180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726201 (E_RNA) where: Base-Base interactions energy: -350.468 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.022 local terms energy: -144.236612 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -485.032208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.032208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296271 (E_RNA) where: Base-Base interactions energy: -343.731 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.055 local terms energy: -146.510762 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -42.081 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -443.984906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.984906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.491978 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -137.486 Base-Backbone interact. energy: -0.035 local terms energy: -142.450498 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -34.896 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -425.692471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.692471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.498360 (E_RNA) where: Base-Base interactions energy: -306.098 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.302 local terms energy: -127.098391 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -423.273187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.273187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.536085 (E_RNA) where: Base-Base interactions energy: -302.677 where: short stacking energy: -131.615 Base-Backbone interact. energy: 0.473 local terms energy: -127.332453 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -411.942131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.942131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.962769 (E_RNA) where: Base-Base interactions energy: -293.407 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.251 local terms energy: -121.304444 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -29.235 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -536.813708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.813708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730892 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.181 local terms energy: -152.581325 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -49.864 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -518.028905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.028905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.001015 (E_RNA) where: Base-Base interactions energy: -370.477 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.162 local terms energy: -153.362105 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -513.296510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.136315 (E_RNA) where: Base-Base interactions energy: -358.857 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.174 local terms energy: -159.105121 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -491.584192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.584192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.007578 (E_RNA) where: Base-Base interactions energy: -355.936 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.295 local terms energy: -141.777133 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -482.914744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.914744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.548967 (E_RNA) where: Base-Base interactions energy: -341.844 where: short stacking energy: -146.217 Base-Backbone interact. energy: 1.737 local terms energy: -149.441786 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -468.525831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.525831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.711869 (E_RNA) where: Base-Base interactions energy: -330.908 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.078 local terms energy: -143.725474 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -450.741426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.741426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.432743 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.165 local terms energy: -133.375823 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -443.588772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.588772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.076252 (E_RNA) where: Base-Base interactions energy: -318.920 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.152 local terms energy: -129.004187 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -32.851 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -409.099456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.099456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.233409 (E_RNA) where: Base-Base interactions energy: -297.142 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.515 local terms energy: -113.576237 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -401.095241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.095241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.671439 (E_RNA) where: Base-Base interactions energy: -284.301 where: short stacking energy: -112.847 Base-Backbone interact. energy: 1.560 local terms energy: -125.930307 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -30.446 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -545.348726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.348726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502504 (E_RNA) where: Base-Base interactions energy: -383.476 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.922 local terms energy: -166.104253 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -510.683363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.683363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.804879 (E_RNA) where: Base-Base interactions energy: -355.878 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.269 local terms energy: -160.657737 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -503.741156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.741156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.369982 (E_RNA) where: Base-Base interactions energy: -352.103 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.411 local terms energy: -156.856585 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -489.902601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.834836 (E_RNA) where: Base-Base interactions energy: -342.560 where: short stacking energy: -152.269 Base-Backbone interact. energy: 0.372 local terms energy: -152.646897 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -486.259294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.259294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.803517 (E_RNA) where: Base-Base interactions energy: -352.290 where: short stacking energy: -151.661 Base-Backbone interact. energy: 0.117 local terms energy: -138.630878 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -450.382003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.382003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.957930 (E_RNA) where: Base-Base interactions energy: -325.237 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.730 local terms energy: -130.991266 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -443.221911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.221911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.725515 (E_RNA) where: Base-Base interactions energy: -308.636 where: short stacking energy: -128.396 Base-Backbone interact. energy: 2.083 local terms energy: -140.173226 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -42.987 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -392.880187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.880187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.506341 (E_RNA) where: Base-Base interactions energy: -268.177 where: short stacking energy: -112.187 Base-Backbone interact. energy: 0.373 local terms energy: -129.702292 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -32.490 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -394.839057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.839057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.611228 (E_RNA) where: Base-Base interactions energy: -284.912 where: short stacking energy: -120.545 Base-Backbone interact. energy: -1.042 local terms energy: -116.656938 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -28.410 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: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -393.853246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.853246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.460546 (E_RNA) where: Base-Base interactions energy: -271.807 where: short stacking energy: -107.218 Base-Backbone interact. energy: -1.222 local terms energy: -129.431413 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 8.607 (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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -536.290927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.290927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021976 (E_RNA) where: Base-Base interactions energy: -376.937 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.015 local terms energy: -164.070073 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.154 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -529.085600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.085600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345762 (E_RNA) where: Base-Base interactions energy: -386.346 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.079 local terms energy: -148.921385 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -494.834212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.834212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.395142 (E_RNA) where: Base-Base interactions energy: -347.594 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.419 local terms energy: -152.382310 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -506.925281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.925281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.449295 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -142.961 Base-Backbone interact. energy: 0.596 local terms energy: -147.205005 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -40.240 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -487.894353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.894353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673804 (E_RNA) where: Base-Base interactions energy: -341.695 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.124 local terms energy: -152.854724 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -468.528077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.528077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579479 (E_RNA) where: Base-Base interactions energy: -334.278 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.070 local terms energy: -140.230596 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -40.512 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -420.722714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.722714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.880461 (E_RNA) where: Base-Base interactions energy: -306.261 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.251 local terms energy: -117.368311 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -367.222369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.222369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.569823 (E_RNA) where: Base-Base interactions energy: -249.389 where: short stacking energy: -107.482 Base-Backbone interact. energy: -1.168 local terms energy: -121.013499 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -29.130 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: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -407.913546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.913546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.073189 (E_RNA) where: Base-Base interactions energy: -281.220 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.267 local terms energy: -129.586381 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -400.263324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.263324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.138556 (E_RNA) where: Base-Base interactions energy: -297.325 where: short stacking energy: -115.458 Base-Backbone interact. energy: 1.144 local terms energy: -110.957695 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -31.751 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: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -529.451563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257275 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -162.855 Base-Backbone interact. energy: 0.121 local terms energy: -170.626718 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.141 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: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -524.291919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.291919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644091 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.105 local terms energy: -152.469624 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -43.637 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -498.129510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.129510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089050 (E_RNA) where: Base-Base interactions energy: -356.379 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.210 local terms energy: -148.500757 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -41.946 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: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -503.629397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.487867 (E_RNA) where: Base-Base interactions energy: -366.115 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.483 local terms energy: -140.890077 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 3.858 (S_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: 237 Temperature: 1.100000 Total energy: -474.172541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.172541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.578760 (E_RNA) where: Base-Base interactions energy: -333.173 where: short stacking energy: -152.631 Base-Backbone interact. energy: -1.250 local terms energy: -145.155613 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -467.219668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.542545 (E_RNA) where: Base-Base interactions energy: -329.675 where: short stacking energy: -141.291 Base-Backbone interact. energy: 0.046 local terms energy: -143.913539 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -446.673380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.673380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.422355 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.194 local terms energy: -144.270826 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -397.751680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.751680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.097496 (E_RNA) where: Base-Base interactions energy: -274.171 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.908 local terms energy: -129.018079 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -31.155 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -368.314381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.314381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.769369 (E_RNA) where: Base-Base interactions energy: -253.909 where: short stacking energy: -119.250 Base-Backbone interact. energy: -1.039 local terms energy: -117.821616 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -22.496 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -365.158711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.158711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452639 (E_RNA) where: Base-Base interactions energy: -256.084 where: short stacking energy: -102.418 Base-Backbone interact. energy: -0.753 local terms energy: -111.615227 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -24.722 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: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -542.394900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.394900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.977474 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.718 local terms energy: -163.549878 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -50.854 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: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -528.502950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.502950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407295 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.580 local terms energy: -157.560955 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.299 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -507.121573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.121573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.551339 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.830 local terms energy: -145.531714 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -495.051819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.631563 (E_RNA) where: Base-Base interactions energy: -357.206 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.193 local terms energy: -143.233181 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -39.789 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -487.353417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.353417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119410 (E_RNA) where: Base-Base interactions energy: -345.145 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.022 local terms energy: -148.952953 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -461.134430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.134430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.399101 (E_RNA) where: Base-Base interactions energy: -323.255 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.014 local terms energy: -144.129864 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -466.391597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.391597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.179645 (E_RNA) where: Base-Base interactions energy: -326.804 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.137 local terms energy: -145.237988 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -44.792 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -387.041798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.041798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383769 (E_RNA) where: Base-Base interactions energy: -264.228 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.728 local terms energy: -129.427511 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -402.123692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.123692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.181656 (E_RNA) where: Base-Base interactions energy: -290.101 where: short stacking energy: -122.609 Base-Backbone interact. energy: 0.334 local terms energy: -114.414717 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -26.013 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -369.521089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.521089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.327848 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.171 local terms energy: -114.760775 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -21.851 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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -542.126080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.126080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812105 (E_RNA) where: Base-Base interactions energy: -375.574 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.146 local terms energy: -171.092734 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.660 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -524.984421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.984421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.258291 (E_RNA) where: Base-Base interactions energy: -366.636 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.053 local terms energy: -166.569536 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -506.350633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.350633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362525 (E_RNA) where: Base-Base interactions energy: -368.587 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.306 local terms energy: -142.469467 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -519.950048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.663100 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.110 local terms energy: -159.627441 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -47.201 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: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -475.718228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.718228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.716117 (E_RNA) where: Base-Base interactions energy: -338.014 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.202 local terms energy: -143.499703 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -38.294 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -484.723647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.723647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.013475 (E_RNA) where: Base-Base interactions energy: -340.007 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.429 local terms energy: -150.576877 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -46.045 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -445.341852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.341852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.197903 (E_RNA) where: Base-Base interactions energy: -306.256 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.714 local terms energy: -143.228708 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -34.554 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -398.314106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.314106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.792374 (E_RNA) where: Base-Base interactions energy: -279.102 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.489 local terms energy: -120.201240 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -406.999480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.999480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.069409 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -112.399 Base-Backbone interact. energy: 4.431 local terms energy: -117.934963 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -29.503 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -379.024189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.024189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.941769 (E_RNA) where: Base-Base interactions energy: -260.406 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.645 local terms energy: -118.890693 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -541.328287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.751839 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.140 local terms energy: -168.578670 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -48.475 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -516.723553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.723553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.708873 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.953 local terms energy: -165.999562 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -45.505 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -526.363957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.363957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564971 (E_RNA) where: Base-Base interactions energy: -371.363 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.084 local terms energy: -163.118407 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 8.201 (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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -513.327193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.327193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.455858 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.681 local terms energy: -164.619467 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.461 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -475.877957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.049567 (E_RNA) where: Base-Base interactions energy: -333.159 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.112 local terms energy: -148.778397 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.683 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -450.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.816899 (E_RNA) where: Base-Base interactions energy: -311.839 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.708 local terms energy: -141.269743 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 3.711 (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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -439.988371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.988371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.842262 (E_RNA) where: Base-Base interactions energy: -314.961 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.481 local terms energy: -131.399479 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -41.525 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -413.396947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.396947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.788068 (E_RNA) where: Base-Base interactions energy: -295.257 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.177 local terms energy: -119.353828 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 1.391 (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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -391.174714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.174714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.316068 (E_RNA) where: Base-Base interactions energy: -271.854 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.179 local terms energy: -121.282805 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -369.781455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.781455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.047364 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -109.722 Base-Backbone interact. energy: 0.190 local terms energy: -114.244870 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -536.058790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.058790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078535 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.365 local terms energy: -167.184151 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -50.563 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: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -526.928509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.928509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922065 (E_RNA) where: Base-Base interactions energy: -367.375 where: short stacking energy: -158.272 Base-Backbone interact. energy: -1.260 local terms energy: -163.287177 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -499.123309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.928583 (E_RNA) where: Base-Base interactions energy: -351.866 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.111 local terms energy: -152.951619 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -518.571993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.571993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.537243 (E_RNA) where: Base-Base interactions energy: -360.814 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.119 local terms energy: -161.604565 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 3.965 (S_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: 241 Temperature: 1.100000 Total energy: -475.181566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.181566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818320 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.143 local terms energy: -148.782978 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -45.033 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: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -458.064408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.064408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.201250 (E_RNA) where: Base-Base interactions energy: -334.234 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.116 local terms energy: -126.851011 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -37.729 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -442.714036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.714036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.214334 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.430 local terms energy: -136.777003 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -43.035 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -385.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.114539 (E_RNA) where: Base-Base interactions energy: -278.563 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.067 local terms energy: -108.485275 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -32.527 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -423.636380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.636380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.504593 (E_RNA) where: Base-Base interactions energy: -290.253 where: short stacking energy: -127.968 Base-Backbone interact. energy: -1.061 local terms energy: -139.190018 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -35.642 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -348.005615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.005615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.219616 (E_RNA) where: Base-Base interactions energy: -233.812 where: short stacking energy: -100.986 Base-Backbone interact. energy: 0.274 local terms energy: -118.681223 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -23.504 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: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -534.884731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.884731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.423797 (E_RNA) where: Base-Base interactions energy: -383.245 where: short stacking energy: -159.974 Base-Backbone interact. energy: 0.368 local terms energy: -158.546773 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.746 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: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -531.628326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.064833 (E_RNA) where: Base-Base interactions energy: -369.050 where: short stacking energy: -156.418 Base-Backbone interact. energy: 0.060 local terms energy: -167.074358 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -514.956393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.956393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965666 (E_RNA) where: Base-Base interactions energy: -360.576 where: short stacking energy: -138.732 Base-Backbone interact. energy: 1.436 local terms energy: -160.825628 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -488.339514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.339514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997878 (E_RNA) where: Base-Base interactions energy: -342.861 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.150 local terms energy: -151.986717 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -42.610 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -481.881235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.881235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.789142 (E_RNA) where: Base-Base interactions energy: -334.313 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.015 local terms energy: -152.460551 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -449.368239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.368239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.014359 (E_RNA) where: Base-Base interactions energy: -309.924 where: short stacking energy: -130.834 Base-Backbone interact. energy: 0.205 local terms energy: -146.294823 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -471.063596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.063596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.958729 (E_RNA) where: Base-Base interactions energy: -337.897 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.986 local terms energy: -137.075499 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -391.064074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.396443 (E_RNA) where: Base-Base interactions energy: -280.748 where: short stacking energy: -115.685 Base-Backbone interact. energy: -1.348 local terms energy: -117.300495 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -365.011018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.011018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.976628 (E_RNA) where: Base-Base interactions energy: -264.070 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.515 local terms energy: -106.392032 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -24.788 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -416.592072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.592072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.494468 (E_RNA) where: Base-Base interactions energy: -291.321 where: short stacking energy: -112.369 Base-Backbone interact. energy: -0.993 local terms energy: -130.180502 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -30.417 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -533.717809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.717809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.180941 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.360 local terms energy: -158.879426 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -520.569715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.569715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.150631 (E_RNA) where: Base-Base interactions energy: -369.066 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.748 local terms energy: -157.336705 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 6.581 (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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -509.487701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.637948 (E_RNA) where: Base-Base interactions energy: -356.626 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.865 local terms energy: -158.146589 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -43.184 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -507.114857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.692027 (E_RNA) where: Base-Base interactions energy: -356.295 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.028 local terms energy: -158.368789 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -476.728339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.728339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.696247 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.751 local terms energy: -149.229109 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -42.455 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: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -460.754299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.754299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.879741 (E_RNA) where: Base-Base interactions energy: -340.452 where: short stacking energy: -130.264 Base-Backbone interact. energy: -0.052 local terms energy: -124.376247 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -452.051423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.051423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.688588 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -140.135 Base-Backbone interact. energy: 0.158 local terms energy: -126.881758 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -35.254 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: 243 Temperature: 1.250000 Total energy: -398.540637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.540637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.223615 (E_RNA) where: Base-Base interactions energy: -297.443 where: short stacking energy: -109.877 Base-Backbone interact. energy: -0.909 local terms energy: -102.871952 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -22.436 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: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -388.518546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.518546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.328737 (E_RNA) where: Base-Base interactions energy: -268.363 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.501 local terms energy: -121.464862 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 1.810 (S_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: 243 Temperature: 1.350000 Total energy: -422.442195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.442195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.453326 (E_RNA) where: Base-Base interactions energy: -313.777 where: short stacking energy: -133.237 Base-Backbone interact. energy: 3.158 local terms energy: -114.833961 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -534.816343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.816343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.553205 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.448 local terms energy: -169.511806 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -523.743564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.081566 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.282 local terms energy: -151.549913 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -45.026 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -512.103595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.103595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.912529 (E_RNA) where: Base-Base interactions energy: -359.461 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.403 local terms energy: -157.048547 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -469.607813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.607813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.004084 (E_RNA) where: Base-Base interactions energy: -326.060 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.237 local terms energy: -149.707829 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -38.678 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -457.959726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.738772 (E_RNA) where: Base-Base interactions energy: -325.961 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.552 local terms energy: -137.225602 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 5.779 (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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -467.040433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.040433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.021957 (E_RNA) where: Base-Base interactions energy: -328.876 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.047 local terms energy: -141.099639 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -40.807 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -471.263003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.263003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.289886 (E_RNA) where: Base-Base interactions energy: -332.577 where: short stacking energy: -139.359 Base-Backbone interact. energy: -0.767 local terms energy: -142.945990 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -44.621 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -426.672869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.672869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.315203 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.031 local terms energy: -123.566199 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -38.941 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -380.541441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.762168 (E_RNA) where: Base-Base interactions energy: -258.385 where: short stacking energy: -133.004 Base-Backbone interact. energy: 0.058 local terms energy: -127.435281 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -363.490251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.490251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.914401 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.228 local terms energy: -103.340421 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 1.424 (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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -540.974711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601443 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.026 local terms energy: -164.953344 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -531.022781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.022781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507294 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.258 local terms energy: -161.183016 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -52.264 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -517.205742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.385632 (E_RNA) where: Base-Base interactions energy: -369.997 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.746 local terms energy: -153.642848 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -44.013 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -487.684347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.684347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.870867 (E_RNA) where: Base-Base interactions energy: -338.840 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.223 local terms energy: -155.808335 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -436.282921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.282921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.445652 (E_RNA) where: Base-Base interactions energy: -317.912 where: short stacking energy: -131.504 Base-Backbone interact. energy: -0.862 local terms energy: -122.671257 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -477.676858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.676858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868930 (E_RNA) where: Base-Base interactions energy: -332.630 where: short stacking energy: -138.936 Base-Backbone interact. energy: -1.299 local terms energy: -148.939743 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -45.920 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: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -438.778046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.778046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.538299 (E_RNA) where: Base-Base interactions energy: -317.497 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.371 local terms energy: -127.670824 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -398.694740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.694740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.765749 (E_RNA) where: Base-Base interactions energy: -283.995 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.579 local terms energy: -117.191112 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -427.363377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.363377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.284861 (E_RNA) where: Base-Base interactions energy: -315.196 where: short stacking energy: -121.127 Base-Backbone interact. energy: 5.546 local terms energy: -120.635054 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -369.661602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.661602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323602 (E_RNA) where: Base-Base interactions energy: -261.743 where: short stacking energy: -107.251 Base-Backbone interact. energy: -0.555 local terms energy: -111.025907 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -29.666 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -556.329881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.298557 (E_RNA) where: Base-Base interactions energy: -391.881 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.186 local terms energy: -169.230890 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -51.539 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: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -518.879710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.879710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.599075 (E_RNA) where: Base-Base interactions energy: -351.733 where: short stacking energy: -147.503 Base-Backbone interact. energy: -2.094 local terms energy: -169.772154 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -513.426969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.281882 (E_RNA) where: Base-Base interactions energy: -368.672 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.105 local terms energy: -152.504781 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -493.979632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.979632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.635363 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.011 local terms energy: -152.715098 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -486.564231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.564231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970134 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.415 local terms energy: -143.109888 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -42.444 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: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -451.789029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.789029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.439540 (E_RNA) where: Base-Base interactions energy: -313.397 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.484 local terms energy: -144.558837 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -452.322820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.322820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.973754 (E_RNA) where: Base-Base interactions energy: -314.582 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.372 local terms energy: -141.019893 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 3.651 (S_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: 246 Temperature: 1.250000 Total energy: -374.739304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.739304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.536226 (E_RNA) where: Base-Base interactions energy: -247.038 where: short stacking energy: -106.458 Base-Backbone interact. energy: -0.424 local terms energy: -129.074145 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -419.714608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.714608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.410386 (E_RNA) where: Base-Base interactions energy: -291.140 where: short stacking energy: -119.614 Base-Backbone interact. energy: 0.905 local terms energy: -134.175645 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -40.044 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: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -376.985429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.985429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.944348 (E_RNA) where: Base-Base interactions energy: -265.601 where: short stacking energy: -114.239 Base-Backbone interact. energy: 1.075 local terms energy: -113.418360 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -537.885777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.885777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.732743 (E_RNA) where: Base-Base interactions energy: -373.366 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.012 local terms energy: -169.354524 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -526.714935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.714935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203234 (E_RNA) where: Base-Base interactions energy: -371.922 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.642 local terms energy: -159.639797 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -497.639157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.639157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.405023 (E_RNA) where: Base-Base interactions energy: -352.043 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.069 local terms energy: -151.293513 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.369 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: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -480.284367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.284367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.646101 (E_RNA) where: Base-Base interactions energy: -351.922 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.406 local terms energy: -135.318151 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -36.221 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -456.929624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.929624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.580460 (E_RNA) where: Base-Base interactions energy: -324.362 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.042 local terms energy: -137.176466 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -474.498280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.498280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183565 (E_RNA) where: Base-Base interactions energy: -335.869 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.103 local terms energy: -147.211770 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 8.685 (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: 247 Temperature: 1.200000 Total energy: -447.327644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.327644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.260903 (E_RNA) where: Base-Base interactions energy: -325.849 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.224 local terms energy: -129.187833 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 7.933 (S_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: 247 Temperature: 1.250000 Total energy: -425.673635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.673635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.044914 (E_RNA) where: Base-Base interactions energy: -287.672 where: short stacking energy: -110.772 Base-Backbone interact. energy: -0.201 local terms energy: -139.172763 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -378.497438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.497438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504300 (E_RNA) where: Base-Base interactions energy: -276.537 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.448 local terms energy: -103.519053 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -27.715 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -404.192960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.192960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.456675 (E_RNA) where: Base-Base interactions energy: -279.927 where: short stacking energy: -118.803 Base-Backbone interact. energy: 0.185 local terms energy: -125.714490 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -532.226897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090063 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.772 local terms energy: -161.757597 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -524.821997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.469080 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.149 local terms energy: -152.308952 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -47.467 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -519.326284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.758284 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.278 local terms energy: -154.661499 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -508.284807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.284807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.374788 (E_RNA) where: Base-Base interactions energy: -357.328 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.184 local terms energy: -156.861986 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -473.351319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.351319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.025646 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -139.658 Base-Backbone interact. energy: 1.949 local terms energy: -136.691827 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -457.183855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.183855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.416297 (E_RNA) where: Base-Base interactions energy: -320.659 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.377 local terms energy: -140.379805 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -39.020 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -449.702769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.661314 (E_RNA) where: Base-Base interactions energy: -321.552 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.462 local terms energy: -134.646705 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -37.609 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -428.865090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.865090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.911823 (E_RNA) where: Base-Base interactions energy: -297.672 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.019 local terms energy: -132.221082 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -373.474446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.474446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.779544 (E_RNA) where: Base-Base interactions energy: -250.620 where: short stacking energy: -112.905 Base-Backbone interact. energy: 0.665 local terms energy: -127.824731 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -320.604017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.604017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.959859 (E_RNA) where: Base-Base interactions energy: -206.575 where: short stacking energy: -78.175 Base-Backbone interact. energy: -0.454 local terms energy: -117.931078 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -13.271 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -535.500597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731248 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.468 local terms energy: -163.235397 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -530.670236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.670236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889749 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.942 local terms energy: -145.181817 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -43.021 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -513.915145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.599732 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.741 local terms energy: -148.296820 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -505.165817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.165817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274121 (E_RNA) where: Base-Base interactions energy: -363.778 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.084 local terms energy: -150.412102 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 9.108 (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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -476.817381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.817381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.999267 (E_RNA) where: Base-Base interactions energy: -338.038 where: short stacking energy: -133.949 Base-Backbone interact. energy: -1.264 local terms energy: -143.696874 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -470.130996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.130996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.468733 (E_RNA) where: Base-Base interactions energy: -335.333 where: short stacking energy: -137.222 Base-Backbone interact. energy: -1.763 local terms energy: -136.373010 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 3.338 (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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -448.508486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.508486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.442377 (E_RNA) where: Base-Base interactions energy: -317.143 where: short stacking energy: -127.183 Base-Backbone interact. energy: 0.387 local terms energy: -138.686462 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -32.031 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -430.814625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.814625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.158331 (E_RNA) where: Base-Base interactions energy: -317.812 where: short stacking energy: -129.057 Base-Backbone interact. energy: -1.007 local terms energy: -116.339631 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -376.881491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.881491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.312761 (E_RNA) where: Base-Base interactions energy: -260.344 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.752 local terms energy: -118.216791 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -29.947 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: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -340.129527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.129527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.608573 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -94.620 Base-Backbone interact. energy: 0.893 local terms energy: -103.842484 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -531.402085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.402085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963917 (E_RNA) where: Base-Base interactions energy: -372.115 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.214 local terms energy: -164.634493 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.727 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -530.446195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.446195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321948 (E_RNA) where: Base-Base interactions energy: -374.390 where: short stacking energy: -159.016 Base-Backbone interact. energy: -1.174 local terms energy: -158.757583 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -523.839423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.005710 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.156 local terms energy: -158.399079 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.347 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -512.187478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.708999 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.193 local terms energy: -153.311641 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -46.862 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -490.685326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.685326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.570568 (E_RNA) where: Base-Base interactions energy: -339.836 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.063 local terms energy: -158.671457 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -470.298919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.298919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.050117 (E_RNA) where: Base-Base interactions energy: -332.305 where: short stacking energy: -133.352 Base-Backbone interact. energy: -2.375 local terms energy: -142.369439 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -447.910797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.910797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.242967 (E_RNA) where: Base-Base interactions energy: -309.775 where: short stacking energy: -131.088 Base-Backbone interact. energy: 2.899 local terms energy: -145.366741 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -38.940 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -428.281271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.281271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.520986 (E_RNA) where: Base-Base interactions energy: -304.218 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.314 local terms energy: -130.989147 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -29.052 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -367.186642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.186642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.153986 (E_RNA) where: Base-Base interactions energy: -251.535 where: short stacking energy: -106.786 Base-Backbone interact. energy: -0.513 local terms energy: -117.106220 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -328.948168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.948168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.907072 (E_RNA) where: Base-Base interactions energy: -222.575 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.499 local terms energy: -112.833639 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -12.997 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -536.168990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.168990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309269 (E_RNA) where: Base-Base interactions energy: -376.233 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.280 local terms energy: -165.796786 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -46.497 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -533.219820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.219820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425564 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -151.321 Base-Backbone interact. energy: 0.622 local terms energy: -164.461165 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -510.627565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.627565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.835364 (E_RNA) where: Base-Base interactions energy: -357.309 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.877 local terms energy: -155.649472 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -48.694 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -473.315333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.315333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.361228 (E_RNA) where: Base-Base interactions energy: -334.358 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.766 local terms energy: -145.237453 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -507.739759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.739759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.350985 (E_RNA) where: Base-Base interactions energy: -362.377 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.013 local terms energy: -153.960435 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -449.851401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.851401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.092810 (E_RNA) where: Base-Base interactions energy: -325.598 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.167 local terms energy: -130.328410 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -37.485 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -449.803283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.803283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.942198 (E_RNA) where: Base-Base interactions energy: -325.350 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.496 local terms energy: -130.095711 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -423.654637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.654637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.789060 (E_RNA) where: Base-Base interactions energy: -298.523 where: short stacking energy: -102.708 Base-Backbone interact. energy: -1.512 local terms energy: -127.754317 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -405.434505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.434505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.924036 (E_RNA) where: Base-Base interactions energy: -279.147 where: short stacking energy: -108.547 Base-Backbone interact. energy: -0.192 local terms energy: -128.584800 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -336.575378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.575378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.627995 (E_RNA) where: Base-Base interactions energy: -239.639 where: short stacking energy: -99.360 Base-Backbone interact. energy: -1.107 local terms energy: -101.882643 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -18.700 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -545.343286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516546 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.826 local terms energy: -163.809108 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -529.635811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829362 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.839 local terms energy: -163.473592 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -43.698 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -489.764465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.362860 (E_RNA) where: Base-Base interactions energy: -343.219 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.038 local terms energy: -152.105975 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -43.494 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -499.868556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.868556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.356120 (E_RNA) where: Base-Base interactions energy: -356.826 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.568 local terms energy: -146.962410 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 4.488 (S_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: 252 Temperature: 1.100000 Total energy: -471.533086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.533086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.103148 (E_RNA) where: Base-Base interactions energy: -323.354 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.667 local terms energy: -153.082014 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -463.503224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.503224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.845884 (E_RNA) where: Base-Base interactions energy: -322.339 where: short stacking energy: -128.216 Base-Backbone interact. energy: 0.221 local terms energy: -147.727839 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -39.370 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -452.513459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.513459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.613743 (E_RNA) where: Base-Base interactions energy: -316.039 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.607 local terms energy: -142.967704 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -420.208582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.208582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.281643 (E_RNA) where: Base-Base interactions energy: -303.791 where: short stacking energy: -117.056 Base-Backbone interact. energy: -0.731 local terms energy: -120.759431 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -395.697165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.534469 (E_RNA) where: Base-Base interactions energy: -278.768 where: short stacking energy: -114.436 Base-Backbone interact. energy: -1.226 local terms energy: -118.540412 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -27.066 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -395.709850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.709850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.719819 (E_RNA) where: Base-Base interactions energy: -279.417 where: short stacking energy: -107.666 Base-Backbone interact. energy: -0.221 local terms energy: -117.081893 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -536.366593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.366593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.927522 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.362 local terms energy: -156.097328 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -43.895 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -499.404313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.404313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.463336 (E_RNA) where: Base-Base interactions energy: -338.130 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.966 local terms energy: -167.367850 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -525.882264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.882264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.103793 (E_RNA) where: Base-Base interactions energy: -375.455 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.007 local terms energy: -154.642229 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -492.652120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.652120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.045618 (E_RNA) where: Base-Base interactions energy: -347.834 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.553 local terms energy: -149.658965 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -43.078 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -462.661788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.661788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.199689 (E_RNA) where: Base-Base interactions energy: -325.958 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.982 local terms energy: -139.259788 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 3.538 (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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -450.354739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.354739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.659887 (E_RNA) where: Base-Base interactions energy: -318.112 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.105 local terms energy: -138.443033 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 6.305 (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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -439.857122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.857122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.080468 (E_RNA) where: Base-Base interactions energy: -317.564 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.212 local terms energy: -131.304789 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -428.499338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.499338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.047010 (E_RNA) where: Base-Base interactions energy: -318.110 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.787 local terms energy: -116.150241 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -363.419403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.419403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.356972 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.650 local terms energy: -127.407940 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -357.045330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.045330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.148130 (E_RNA) where: Base-Base interactions energy: -257.587 where: short stacking energy: -99.083 Base-Backbone interact. energy: -0.520 local terms energy: -100.040595 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -15.676 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: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -533.304057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.051903 (E_RNA) where: Base-Base interactions energy: -376.779 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.431 local terms energy: -163.841674 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.863 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: 254 Temperature: 0.950000 Total energy: -493.948871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.948871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.033504 (E_RNA) where: Base-Base interactions energy: -339.056 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.464 local terms energy: -161.513237 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -44.180 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -529.621421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.621421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.637814 (E_RNA) where: Base-Base interactions energy: -371.352 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.835 local terms energy: -160.451432 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 3.016 (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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -510.373862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.373862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.699112 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.030 local terms energy: -159.351825 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -46.841 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -479.104652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.104652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.399193 (E_RNA) where: Base-Base interactions energy: -344.452 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.119 local terms energy: -140.828789 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -463.761563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.761563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.494472 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.202 local terms energy: -131.017789 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 7.733 (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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -452.261154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.261154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.113731 (E_RNA) where: Base-Base interactions energy: -315.990 where: short stacking energy: -144.373 Base-Backbone interact. energy: -0.447 local terms energy: -141.676713 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -42.297 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -418.940002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.940002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.290765 (E_RNA) where: Base-Base interactions energy: -297.996 where: short stacking energy: -124.071 Base-Backbone interact. energy: 1.999 local terms energy: -125.293613 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -405.953327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.953327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.723403 (E_RNA) where: Base-Base interactions energy: -288.788 where: short stacking energy: -128.757 Base-Backbone interact. energy: -0.723 local terms energy: -119.212114 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -382.655666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.655666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529609 (E_RNA) where: Base-Base interactions energy: -265.374 where: short stacking energy: -119.180 Base-Backbone interact. energy: -1.119 local terms energy: -118.036167 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -24.420 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -542.342837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.342837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369361 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.058 local terms energy: -165.359255 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -45.132 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -540.363106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.612483 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.135 local terms energy: -157.444437 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -483.097031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.097031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.761564 (E_RNA) where: Base-Base interactions energy: -330.014 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.013 local terms energy: -160.735156 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -42.643 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: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -518.994479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.994479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.128265 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.891 local terms energy: -167.992394 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -478.757534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.757534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.785829 (E_RNA) where: Base-Base interactions energy: -340.374 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.192 local terms energy: -142.219629 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -491.643771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.524918 (E_RNA) where: Base-Base interactions energy: -355.384 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.002 local terms energy: -144.139327 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -450.237191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.237191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910716 (E_RNA) where: Base-Base interactions energy: -314.998 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.198 local terms energy: -141.714617 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -38.328 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -421.062005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.062005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.414309 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.635 local terms energy: -143.057383 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -427.934772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.934772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.731757 (E_RNA) where: Base-Base interactions energy: -310.559 where: short stacking energy: -125.817 Base-Backbone interact. energy: -2.173 local terms energy: -122.999361 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -356.255111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.255111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.895264 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -90.471 Base-Backbone interact. energy: -0.060 local terms energy: -104.231284 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -26.342 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: 256 Temperature: 0.900000 Total energy: -536.115001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.926019 (E_RNA) where: Base-Base interactions energy: -374.928 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.744 local terms energy: -165.253901 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -529.938614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.968362 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -147.121 Base-Backbone interact. energy: -0.024 local terms energy: -163.737726 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -515.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.762542 (E_RNA) where: Base-Base interactions energy: -374.120 where: short stacking energy: -149.040 Base-Backbone interact. energy: -1.354 local terms energy: -147.288642 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -41.909 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -490.166149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.166149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.038276 (E_RNA) where: Base-Base interactions energy: -338.855 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.222 local terms energy: -158.961168 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 7.872 (S_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: 256 Temperature: 1.100000 Total energy: -482.569979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.569979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.287992 (E_RNA) where: Base-Base interactions energy: -340.994 where: short stacking energy: -137.140 Base-Backbone interact. energy: -1.512 local terms energy: -143.782492 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -457.218120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.218120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.096858 (E_RNA) where: Base-Base interactions energy: -314.304 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.210 local terms energy: -149.582817 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -412.586724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.586724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.601737 (E_RNA) where: Base-Base interactions energy: -293.766 where: short stacking energy: -114.461 Base-Backbone interact. energy: -2.044 local terms energy: -117.791740 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -432.195902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.195902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.556475 (E_RNA) where: Base-Base interactions energy: -310.386 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.916 local terms energy: -127.254267 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -30.050 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -400.876423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.876423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.880410 (E_RNA) where: Base-Base interactions energy: -286.359 where: short stacking energy: -125.145 Base-Backbone interact. energy: -0.512 local terms energy: -115.009473 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -31.386 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -432.666912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.666912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.253424 (E_RNA) where: Base-Base interactions energy: -314.797 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.263 local terms energy: -124.193271 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -533.715291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.715291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.951697 (E_RNA) where: Base-Base interactions energy: -374.397 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.516 local terms energy: -165.039456 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.774 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -534.583960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.583960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.846369 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.257 local terms energy: -162.077748 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -43.969 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -522.294858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.294858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.298868 (E_RNA) where: Base-Base interactions energy: -358.778 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.335 local terms energy: -169.185383 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.440 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -475.816409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.816409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424732 (E_RNA) where: Base-Base interactions energy: -339.240 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.652 local terms energy: -144.532906 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -462.977859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.977859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306280 (E_RNA) where: Base-Base interactions energy: -323.563 where: short stacking energy: -142.480 Base-Backbone interact. energy: -0.217 local terms energy: -147.526297 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -32.695 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: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -431.366364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.366364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.710230 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.757 local terms energy: -134.948370 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -457.055282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.055282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.990438 (E_RNA) where: Base-Base interactions energy: -333.981 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.224 local terms energy: -126.785277 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -412.573778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.573778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.067989 (E_RNA) where: Base-Base interactions energy: -298.937 where: short stacking energy: -121.992 Base-Backbone interact. energy: -1.134 local terms energy: -118.997761 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -390.087630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.659928 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.296 local terms energy: -128.463880 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -407.567550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.567550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.041935 (E_RNA) where: Base-Base interactions energy: -293.628 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.146 local terms energy: -121.268779 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -35.256 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -539.749650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.749650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283726 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.245 local terms energy: -162.596476 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 7.534 (S_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: 258 Temperature: 0.950000 Total energy: -521.278530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.278530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.281108 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.482 local terms energy: -158.348096 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -46.175 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -520.443057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.443057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.095981 (E_RNA) where: Base-Base interactions energy: -366.708 where: short stacking energy: -149.558 Base-Backbone interact. energy: 0.791 local terms energy: -163.178159 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -501.618079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.819453 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.272 local terms energy: -155.980898 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.249 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -463.846244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.846244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.768823 (E_RNA) where: Base-Base interactions energy: -328.657 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.257 local terms energy: -137.854509 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -34.912 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -472.742324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.742324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.855090 (E_RNA) where: Base-Base interactions energy: -339.619 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.095 local terms energy: -139.141482 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -43.663 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -461.000544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.000544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.904422 (E_RNA) where: Base-Base interactions energy: -317.775 where: short stacking energy: -133.120 Base-Backbone interact. energy: -0.223 local terms energy: -147.906306 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -41.909 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -403.764970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.764970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.021387 (E_RNA) where: Base-Base interactions energy: -277.531 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.531 local terms energy: -128.959489 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -27.694 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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -426.406091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.406091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.048083 (E_RNA) where: Base-Base interactions energy: -325.841 where: short stacking energy: -129.344 Base-Backbone interact. energy: -1.197 local terms energy: -110.010125 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 10.642 (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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -372.798175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.798175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.021693 (E_RNA) where: Base-Base interactions energy: -245.829 where: short stacking energy: -100.518 Base-Backbone interact. energy: -0.961 local terms energy: -128.231559 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -532.805251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.805251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179849 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.459 local terms energy: -160.702927 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -45.198 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -525.452862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117261 (E_RNA) where: Base-Base interactions energy: -373.190 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.605 local terms energy: -159.321930 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 7.664 (S_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: 259 Temperature: 1.000000 Total energy: -517.332686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.332686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536966 (E_RNA) where: Base-Base interactions energy: -369.497 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.211 local terms energy: -152.829348 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -510.863893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.863893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.746742 (E_RNA) where: Base-Base interactions energy: -359.478 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.037 local terms energy: -157.231868 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -41.982 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -481.901008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663658 (E_RNA) where: Base-Base interactions energy: -339.269 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.183 local terms energy: -150.212222 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -42.521 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -447.436224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.436224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.957199 (E_RNA) where: Base-Base interactions energy: -318.511 where: short stacking energy: -135.554 Base-Backbone interact. energy: -0.426 local terms energy: -134.019692 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -37.922 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -461.006853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.006853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.551830 (E_RNA) where: Base-Base interactions energy: -316.663 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.276 local terms energy: -149.612533 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -421.213542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.213542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.048983 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -118.547 Base-Backbone interact. energy: -0.053 local terms energy: -122.012083 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -387.794492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.794492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559542 (E_RNA) where: Base-Base interactions energy: -276.932 where: short stacking energy: -109.028 Base-Backbone interact. energy: -1.570 local terms energy: -112.057789 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 2.765 (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: 259 Temperature: 1.350000 Total energy: -388.500901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.500901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.975934 (E_RNA) where: Base-Base interactions energy: -262.474 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.024 local terms energy: -128.477354 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -547.891795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912528 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.977 local terms energy: -168.216135 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -44.141 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -522.238483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.238483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.397700 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.134 local terms energy: -161.475211 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -45.665 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -512.163207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.163207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.927368 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.714 local terms energy: -156.940026 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -528.255550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835250 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.383 local terms energy: -163.925805 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.883 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: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -467.835636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.835636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.613309 (E_RNA) where: Base-Base interactions energy: -335.288 where: short stacking energy: -143.843 Base-Backbone interact. energy: 0.777 local terms energy: -139.101960 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -39.745 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: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -457.581498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.581498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.853970 (E_RNA) where: Base-Base interactions energy: -324.603 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.236 local terms energy: -136.014598 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -443.683498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.683498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.621903 (E_RNA) where: Base-Base interactions energy: -311.025 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.557 local terms energy: -141.040288 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -423.256283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.256283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.822881 (E_RNA) where: Base-Base interactions energy: -310.175 where: short stacking energy: -120.523 Base-Backbone interact. energy: -1.308 local terms energy: -117.339749 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -27.057 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -405.659509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.659509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.094956 (E_RNA) where: Base-Base interactions energy: -287.466 where: short stacking energy: -131.041 Base-Backbone interact. energy: 0.506 local terms energy: -123.135826 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -381.561516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.561516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.392691 (E_RNA) where: Base-Base interactions energy: -291.459 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.406 local terms energy: -93.527377 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -23.361 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -537.968162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.843285 (E_RNA) where: Base-Base interactions energy: -377.160 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.194 local terms energy: -167.489590 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -510.913665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.913665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.133042 (E_RNA) where: Base-Base interactions energy: -364.895 where: short stacking energy: -149.695 Base-Backbone interact. energy: 0.542 local terms energy: -153.780534 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -515.242949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.242949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.399108 (E_RNA) where: Base-Base interactions energy: -371.985 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.005 local terms energy: -150.409376 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -520.562495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.562495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128708 (E_RNA) where: Base-Base interactions energy: -362.854 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.478 local terms energy: -162.796251 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -473.626557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.626557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.820384 (E_RNA) where: Base-Base interactions energy: -341.063 where: short stacking energy: -141.199 Base-Backbone interact. energy: 0.625 local terms energy: -140.383090 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -45.114 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -469.836646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.836646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.763087 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -139.410 Base-Backbone interact. energy: -1.413 local terms energy: -141.116672 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -457.974665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.974665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.917935 (E_RNA) where: Base-Base interactions energy: -337.628 where: short stacking energy: -147.616 Base-Backbone interact. energy: 0.239 local terms energy: -128.528101 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -38.575 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -410.474221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.474221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.147915 (E_RNA) where: Base-Base interactions energy: -290.574 where: short stacking energy: -117.268 Base-Backbone interact. energy: 0.324 local terms energy: -122.897199 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -428.930598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.930598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.757943 (E_RNA) where: Base-Base interactions energy: -309.014 where: short stacking energy: -127.705 Base-Backbone interact. energy: 5.897 local terms energy: -132.641052 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -35.821 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -364.589218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.589218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.084417 (E_RNA) where: Base-Base interactions energy: -257.601 where: short stacking energy: -108.332 Base-Backbone interact. energy: 0.336 local terms energy: -109.819258 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -536.120031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.120031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554112 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -160.177 Base-Backbone interact. energy: 0.176 local terms energy: -154.407910 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -517.327127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.327127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.457786 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.447 local terms energy: -154.124819 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -509.645614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.645614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523224 (E_RNA) where: Base-Base interactions energy: -355.905 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.870 local terms energy: -157.747902 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -506.783564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.783564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205989 (E_RNA) where: Base-Base interactions energy: -366.809 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.203 local terms energy: -146.194408 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -486.028564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.028564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396902 (E_RNA) where: Base-Base interactions energy: -351.117 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.890 local terms energy: -139.389808 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -483.821677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.821677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.803018 (E_RNA) where: Base-Base interactions energy: -346.568 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.188 local terms energy: -143.046514 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -439.755711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.755711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.794330 (E_RNA) where: Base-Base interactions energy: -324.991 where: short stacking energy: -124.158 Base-Backbone interact. energy: -0.280 local terms energy: -117.523403 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -435.840913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.840913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.642586 (E_RNA) where: Base-Base interactions energy: -306.788 where: short stacking energy: -126.112 Base-Backbone interact. energy: -0.562 local terms energy: -135.292717 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -438.004531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.004531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.284396 (E_RNA) where: Base-Base interactions energy: -311.514 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.947 local terms energy: -130.823362 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -32.578 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -384.010136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.010136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.616943 (E_RNA) where: Base-Base interactions energy: -265.366 where: short stacking energy: -108.081 Base-Backbone interact. energy: -1.428 local terms energy: -123.823659 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -534.313922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.313922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495091 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -160.121 Base-Backbone interact. energy: -1.160 local terms energy: -150.415118 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.120 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -520.684260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.684260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.599931 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -149.015 Base-Backbone interact. energy: 2.104 local terms energy: -156.586974 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -47.004 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: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -508.559411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.559411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.939406 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.885 local terms energy: -161.495754 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 7.380 (S_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: 263 Temperature: 1.050000 Total energy: -514.131395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.131395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.097556 (E_RNA) where: Base-Base interactions energy: -352.659 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.758 local terms energy: -166.680466 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -489.595228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.919831 (E_RNA) where: Base-Base interactions energy: -346.413 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.260 local terms energy: -150.246930 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -42.457 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -467.000656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.000656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.680489 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.052 local terms energy: -146.792849 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -443.301366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.301366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.037963 (E_RNA) where: Base-Base interactions energy: -308.983 where: short stacking energy: -130.120 Base-Backbone interact. energy: -1.486 local terms energy: -135.568943 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -422.057642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.054056 (E_RNA) where: Base-Base interactions energy: -283.615 where: short stacking energy: -118.133 Base-Backbone interact. energy: -1.028 local terms energy: -140.410843 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -450.008196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.008196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.558461 (E_RNA) where: Base-Base interactions energy: -306.568 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.221 local terms energy: -149.769299 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -37.991 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -340.509254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.509254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.459714 (E_RNA) where: Base-Base interactions energy: -251.485 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.392 local terms energy: -91.582877 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -535.931103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.931103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.817051 (E_RNA) where: Base-Base interactions energy: -369.483 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.406 local terms energy: -169.928228 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -47.861 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -534.959763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802289 (E_RNA) where: Base-Base interactions energy: -386.328 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.470 local terms energy: -155.004539 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -511.467665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.467665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.889271 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.024 local terms energy: -146.296643 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -49.428 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: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -487.203958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.203958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720536 (E_RNA) where: Base-Base interactions energy: -340.837 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.326 local terms energy: -152.556967 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -464.926894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.926894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.326004 (E_RNA) where: Base-Base interactions energy: -320.706 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.129 local terms energy: -148.491226 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -44.344 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -479.520465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.636671 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.243 local terms energy: -146.873398 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -44.252 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -410.858483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.858483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.093334 (E_RNA) where: Base-Base interactions energy: -280.631 where: short stacking energy: -120.552 Base-Backbone interact. energy: -0.023 local terms energy: -131.438791 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -37.243 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -440.323063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.323063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.220834 (E_RNA) where: Base-Base interactions energy: -316.700 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.109 local terms energy: -131.411831 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -34.689 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -433.074235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.074235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.109811 (E_RNA) where: Base-Base interactions energy: -296.436 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.359 local terms energy: -140.315471 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -32.687 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -348.950744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.950744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.053343 (E_RNA) where: Base-Base interactions energy: -246.536 where: short stacking energy: -95.430 Base-Backbone interact. energy: -0.325 local terms energy: -108.192583 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -24.719 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -530.470394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.470394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.244930 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.058 local terms energy: -167.117804 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -45.439 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: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -518.990839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.990839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709021 (E_RNA) where: Base-Base interactions energy: -360.613 where: short stacking energy: -160.108 Base-Backbone interact. energy: 1.062 local terms energy: -163.157419 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -531.735819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.735819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.349174 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.206 local terms energy: -151.520165 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -485.206171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.124305 (E_RNA) where: Base-Base interactions energy: -329.027 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.044 local terms energy: -163.052643 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -44.381 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -470.399169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.399169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.695048 (E_RNA) where: Base-Base interactions energy: -327.918 where: short stacking energy: -144.864 Base-Backbone interact. energy: -0.539 local terms energy: -147.238310 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 5.296 (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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -458.651869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.651869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.598487 (E_RNA) where: Base-Base interactions energy: -319.182 where: short stacking energy: -138.184 Base-Backbone interact. energy: 0.080 local terms energy: -145.496014 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -424.026547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.026547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.241289 (E_RNA) where: Base-Base interactions energy: -293.804 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.175 local terms energy: -132.262049 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -424.516160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.516160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.286029 (E_RNA) where: Base-Base interactions energy: -301.723 where: short stacking energy: -125.818 Base-Backbone interact. energy: 0.479 local terms energy: -129.042222 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -426.058992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.058992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.506454 (E_RNA) where: Base-Base interactions energy: -310.771 where: short stacking energy: -136.548 Base-Backbone interact. energy: -0.171 local terms energy: -122.564216 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -39.605 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -317.550815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.550815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.686236 (E_RNA) where: Base-Base interactions energy: -223.026 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.059 local terms energy: -100.600874 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -8.588 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -528.959434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.959434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.344088 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -167.387 Base-Backbone interact. energy: 0.530 local terms energy: -169.905360 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -535.740667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.214135 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.008 local terms energy: -167.771487 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -522.073442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.073442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.813224 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.018 local terms energy: -163.030985 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.155 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: 266 Temperature: 1.050000 Total energy: -489.956253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.956253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.932266 (E_RNA) where: Base-Base interactions energy: -351.143 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.373 local terms energy: -145.416398 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -473.242522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.213518 (E_RNA) where: Base-Base interactions energy: -334.649 where: short stacking energy: -137.750 Base-Backbone interact. energy: -1.182 local terms energy: -143.382042 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -456.103359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.103359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.988222 (E_RNA) where: Base-Base interactions energy: -331.320 where: short stacking energy: -123.561 Base-Backbone interact. energy: -0.151 local terms energy: -131.516913 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -441.294290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.294290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.971413 (E_RNA) where: Base-Base interactions energy: -311.499 where: short stacking energy: -128.334 Base-Backbone interact. energy: -0.098 local terms energy: -136.375191 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -417.124332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.124332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.477780 (E_RNA) where: Base-Base interactions energy: -301.866 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.049 local terms energy: -117.562612 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -423.615041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.615041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.823321 (E_RNA) where: Base-Base interactions energy: -302.182 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.457 local terms energy: -129.184244 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -31.652 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -355.721806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.721806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.859400 (E_RNA) where: Base-Base interactions energy: -245.641 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.660 local terms energy: -113.558263 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 4.138 (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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -533.698467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.698467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391756 (E_RNA) where: Base-Base interactions energy: -377.213 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.959 local terms energy: -160.219357 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.871 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -532.500832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.500832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.796082 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.935 local terms energy: -160.514450 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -515.561539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.561539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.481124 (E_RNA) where: Base-Base interactions energy: -365.604 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.828 local terms energy: -155.049354 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -43.496 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -495.788276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.788276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.076974 (E_RNA) where: Base-Base interactions energy: -354.473 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.435 local terms energy: -148.168311 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -485.600646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155537 (E_RNA) where: Base-Base interactions energy: -343.099 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.080 local terms energy: -147.977257 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -42.033 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -478.528217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.528217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.463185 (E_RNA) where: Base-Base interactions energy: -359.353 where: short stacking energy: -147.179 Base-Backbone interact. energy: 0.693 local terms energy: -126.803026 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -42.417 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -456.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.544915 (E_RNA) where: Base-Base interactions energy: -312.822 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.076 local terms energy: -147.647084 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -421.616645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.616645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.606546 (E_RNA) where: Base-Base interactions energy: -301.222 where: short stacking energy: -125.312 Base-Backbone interact. energy: 3.077 local terms energy: -125.462366 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -33.256 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -387.109153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.109153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.521590 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -100.327 Base-Backbone interact. energy: 0.597 local terms energy: -122.148521 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -390.954031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.498017 (E_RNA) where: Base-Base interactions energy: -281.931 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.635 local terms energy: -112.932446 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -528.686494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.686494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967082 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.215 local terms energy: -159.438211 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -43.144 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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -529.660306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.660306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.922295 (E_RNA) where: Base-Base interactions energy: -372.994 where: short stacking energy: -159.119 Base-Backbone interact. energy: -1.173 local terms energy: -158.755338 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -507.046845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.046845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.464537 (E_RNA) where: Base-Base interactions energy: -358.544 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.370 local terms energy: -155.550704 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -479.602473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.602473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.444281 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.283 local terms energy: -145.946639 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 8.842 (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: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -489.183155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.183155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042370 (E_RNA) where: Base-Base interactions energy: -356.640 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.012 local terms energy: -139.390755 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -45.584 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -467.379763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.379763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.513744 (E_RNA) where: Base-Base interactions energy: -316.528 where: short stacking energy: -131.972 Base-Backbone interact. energy: -0.181 local terms energy: -155.805426 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -43.062 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -455.136287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.136287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.189011 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -118.988 Base-Backbone interact. energy: 1.365 local terms energy: -138.481161 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -32.641 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -369.676546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.676546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.785846 (E_RNA) where: Base-Base interactions energy: -248.321 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.590 local terms energy: -124.874748 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -27.303 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -396.796109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.796109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.863995 (E_RNA) where: Base-Base interactions energy: -283.777 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.576 local terms energy: -116.511656 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -364.144085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.144085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.123892 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.805 local terms energy: -110.047964 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -24.243 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -538.049750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.565001 (E_RNA) where: Base-Base interactions energy: -380.120 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.079 local terms energy: -166.365161 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -532.962621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.330170 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.175 local terms energy: -160.299911 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -48.095 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: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -535.662123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.662123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.724833 (E_RNA) where: Base-Base interactions energy: -378.932 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.282 local terms energy: -162.511403 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -523.310044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.310044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.827246 (E_RNA) where: Base-Base interactions energy: -373.630 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.269 local terms energy: -154.927712 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -51.102 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -478.038904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.038904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.126791 (E_RNA) where: Base-Base interactions energy: -343.449 where: short stacking energy: -147.814 Base-Backbone interact. energy: -1.323 local terms energy: -140.354522 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -45.002 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -455.737142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.737142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.288281 (E_RNA) where: Base-Base interactions energy: -324.758 where: short stacking energy: -135.829 Base-Backbone interact. energy: -1.040 local terms energy: -135.490440 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -462.372497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.372497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.259825 (E_RNA) where: Base-Base interactions energy: -313.037 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.144 local terms energy: -154.078278 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -36.452 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: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -396.011549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.011549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.387095 (E_RNA) where: Base-Base interactions energy: -284.509 where: short stacking energy: -111.255 Base-Backbone interact. energy: -0.356 local terms energy: -114.521328 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -23.119 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -377.068280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.683592 (E_RNA) where: Base-Base interactions energy: -258.155 where: short stacking energy: -95.682 Base-Backbone interact. energy: -1.307 local terms energy: -121.222352 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -24.826 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -349.981628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.965411 (E_RNA) where: Base-Base interactions energy: -238.019 where: short stacking energy: -104.878 Base-Backbone interact. energy: -0.860 local terms energy: -117.085966 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -25.192 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: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -541.671939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.152272 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -161.964 Base-Backbone interact. energy: 0.394 local terms energy: -164.327390 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -528.671460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.671460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.709147 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.025 local terms energy: -166.856623 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.477 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -527.591324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.591324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.828589 (E_RNA) where: Base-Base interactions energy: -376.067 where: short stacking energy: -151.787 Base-Backbone interact. energy: 0.435 local terms energy: -156.196325 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -42.668 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -489.122370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.122370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.843287 (E_RNA) where: Base-Base interactions energy: -343.716 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.571 local terms energy: -148.556227 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 3.721 (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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -487.027497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.027497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.831830 (E_RNA) where: Base-Base interactions energy: -355.203 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.391 local terms energy: -135.237244 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 3.804 (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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -497.518043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.518043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.074509 (E_RNA) where: Base-Base interactions energy: -361.846 where: short stacking energy: -143.123 Base-Backbone interact. energy: 1.265 local terms energy: -142.493995 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -442.738806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.738806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.944646 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -139.166 Base-Backbone interact. energy: -1.008 local terms energy: -125.427186 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -36.318 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -409.894964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.397283 (E_RNA) where: Base-Base interactions energy: -297.343 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.154 local terms energy: -113.899914 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -400.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.177513 (E_RNA) where: Base-Base interactions energy: -282.198 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.824 local terms energy: -121.156186 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -31.908 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: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -372.857321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.857321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.280896 (E_RNA) where: Base-Base interactions energy: -272.126 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.263 local terms energy: -103.892484 where: bonds (distance) C4'-P energy: -1.733 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -23.575 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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -546.020033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086922 (E_RNA) where: Base-Base interactions energy: -382.828 where: short stacking energy: -160.679 Base-Backbone interact. energy: 0.510 local terms energy: -168.769439 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -527.201628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.201628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.916096 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.223 local terms energy: -164.637312 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -517.653225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.653225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977006 (E_RNA) where: Base-Base interactions energy: -358.576 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.367 local terms energy: -165.034330 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -517.333701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915096 (E_RNA) where: Base-Base interactions energy: -367.374 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.186 local terms energy: -154.355213 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -475.571323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.544281 (E_RNA) where: Base-Base interactions energy: -335.302 where: short stacking energy: -140.332 Base-Backbone interact. energy: 1.710 local terms energy: -147.952322 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -41.538 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -465.894274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.530666 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -139.086 Base-Backbone interact. energy: -1.587 local terms energy: -133.746090 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -477.291084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.291084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232870 (E_RNA) where: Base-Base interactions energy: -349.011 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.324 local terms energy: -133.897730 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -40.911 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: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -416.427872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.427872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.223258 (E_RNA) where: Base-Base interactions energy: -281.247 where: short stacking energy: -122.626 Base-Backbone interact. energy: -0.219 local terms energy: -136.757406 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -34.368 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -369.462444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.462444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868631 (E_RNA) where: Base-Base interactions energy: -258.168 where: short stacking energy: -99.461 Base-Backbone interact. energy: 2.131 local terms energy: -115.832149 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -385.314904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.314904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.478582 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.717 local terms energy: -116.943150 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -546.333590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.333590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.709978 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.804 local terms energy: -174.429829 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -528.540735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.540735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.588586 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.253 local terms energy: -160.143905 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -43.028 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -514.540123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.540123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017152 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.005 local terms energy: -154.573161 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -516.049107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.049107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.413340 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.260 local terms energy: -171.556467 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -47.257 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -465.407359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.407359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.926311 (E_RNA) where: Base-Base interactions energy: -319.114 where: short stacking energy: -140.356 Base-Backbone interact. energy: 0.430 local terms energy: -153.241965 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -457.546937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990804 (E_RNA) where: Base-Base interactions energy: -324.143 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.558 local terms energy: -141.289962 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -415.885095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.885095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.667849 (E_RNA) where: Base-Base interactions energy: -280.868 where: short stacking energy: -123.965 Base-Backbone interact. energy: 1.853 local terms energy: -139.652980 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -420.098439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.098439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.565034 (E_RNA) where: Base-Base interactions energy: -306.354 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.264 local terms energy: -119.946647 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -390.014250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.014250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.402808 (E_RNA) where: Base-Base interactions energy: -276.242 where: short stacking energy: -110.785 Base-Backbone interact. energy: -1.208 local terms energy: -115.953407 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -27.130 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -392.872015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.872015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.940638 (E_RNA) where: Base-Base interactions energy: -268.360 where: short stacking energy: -115.548 Base-Backbone interact. energy: 1.669 local terms energy: -131.249811 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -540.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530534 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.864 local terms energy: -172.271642 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.540 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: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -533.547163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.547163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.523499 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.616 local terms energy: -162.526529 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -47.164 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -518.624320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.624320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.835044 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.244 local terms energy: -150.900297 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -491.915858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.915858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076898 (E_RNA) where: Base-Base interactions energy: -333.650 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.001 local terms energy: -162.426318 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -47.923 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -460.866164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.866164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857884 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.473 local terms energy: -155.079570 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -465.700166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.700166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.674928 (E_RNA) where: Base-Base interactions energy: -332.593 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.083 local terms energy: -139.998956 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -424.466204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.466204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.501984 (E_RNA) where: Base-Base interactions energy: -300.996 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.937 local terms energy: -125.569196 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -28.340 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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -440.670712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.670712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.229309 (E_RNA) where: Base-Base interactions energy: -315.247 where: short stacking energy: -133.924 Base-Backbone interact. energy: -1.391 local terms energy: -131.591030 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -393.141511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.141511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.757896 (E_RNA) where: Base-Base interactions energy: -268.545 where: short stacking energy: -111.517 Base-Backbone interact. energy: 1.728 local terms energy: -128.940966 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -27.453 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: 273 Temperature: 1.350000 Total energy: -400.964152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.964152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.064030 (E_RNA) where: Base-Base interactions energy: -278.114 where: short stacking energy: -126.089 Base-Backbone interact. energy: 1.093 local terms energy: -127.042772 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 3.100 (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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -539.662057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.316196 (E_RNA) where: Base-Base interactions energy: -383.549 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.333 local terms energy: -161.434062 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -45.706 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -536.771877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.771877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.223150 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.275 local terms energy: -166.471425 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -521.789375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.789375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.435651 (E_RNA) where: Base-Base interactions energy: -380.916 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.159 local terms energy: -144.360818 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -506.522415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503598 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.613 local terms energy: -145.655702 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -45.587 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: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -452.677724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.677724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.022690 (E_RNA) where: Base-Base interactions energy: -308.570 where: short stacking energy: -134.925 Base-Backbone interact. energy: 2.924 local terms energy: -153.376445 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -42.931 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -477.230022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.230022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.229726 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.164 local terms energy: -156.699665 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -444.654795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.654795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.431690 (E_RNA) where: Base-Base interactions energy: -324.862 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.839 local terms energy: -125.731001 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -36.012 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -428.743000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.743000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.148788 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.547 local terms energy: -133.235278 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -42.122 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -404.863320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.863320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.150726 (E_RNA) where: Base-Base interactions energy: -285.051 where: short stacking energy: -127.229 Base-Backbone interact. energy: -0.958 local terms energy: -121.141994 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -355.910383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.910383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.683040 (E_RNA) where: Base-Base interactions energy: -247.963 where: short stacking energy: -93.622 Base-Backbone interact. energy: -0.322 local terms energy: -112.397368 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -19.863 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: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -540.860348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.860348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716795 (E_RNA) where: Base-Base interactions energy: -385.730 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.713 local terms energy: -158.273543 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -525.845438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.380229 (E_RNA) where: Base-Base interactions energy: -370.595 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.159 local terms energy: -160.625643 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -511.724814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.724814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.911241 (E_RNA) where: Base-Base interactions energy: -364.166 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.182 local terms energy: -150.563874 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -473.438793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.438793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588914 (E_RNA) where: Base-Base interactions energy: -334.679 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.087 local terms energy: -142.822700 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -42.535 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -499.031452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.031452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.642679 (E_RNA) where: Base-Base interactions energy: -358.850 where: short stacking energy: -150.256 Base-Backbone interact. energy: 0.508 local terms energy: -147.301374 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -461.472711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.472711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.494048 (E_RNA) where: Base-Base interactions energy: -332.484 where: short stacking energy: -134.945 Base-Backbone interact. energy: -1.252 local terms energy: -132.757732 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -455.244239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.244239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.607916 (E_RNA) where: Base-Base interactions energy: -338.049 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.658 local terms energy: -122.901318 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -36.992 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -398.457399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.457399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.500549 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.354 local terms energy: -130.213317 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -426.776256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.776256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.343106 (E_RNA) where: Base-Base interactions energy: -301.104 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.859 local terms energy: -132.379641 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -340.303974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.303974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.252219 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -93.745 Base-Backbone interact. energy: 0.053 local terms energy: -117.611902 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -18.584 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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -541.384938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.384938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.819092 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.272 local terms energy: -166.545677 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -46.755 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: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -528.327227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.163635 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -150.516 Base-Backbone interact. energy: -1.397 local terms energy: -156.792618 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -503.720131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.720131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.404412 (E_RNA) where: Base-Base interactions energy: -360.726 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.009 local terms energy: -146.668638 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -43.529 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: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -512.481143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.481143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879883 (E_RNA) where: Base-Base interactions energy: -361.836 where: short stacking energy: -157.202 Base-Backbone interact. energy: 0.173 local terms energy: -158.217088 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -43.238 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -466.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.391327 (E_RNA) where: Base-Base interactions energy: -324.092 where: short stacking energy: -136.004 Base-Backbone interact. energy: 0.387 local terms energy: -149.685830 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -40.483 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -487.515556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.515556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.626287 (E_RNA) where: Base-Base interactions energy: -333.206 where: short stacking energy: -155.449 Base-Backbone interact. energy: 0.239 local terms energy: -160.658676 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -430.413812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.413812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.522706 (E_RNA) where: Base-Base interactions energy: -312.348 where: short stacking energy: -121.942 Base-Backbone interact. energy: -0.835 local terms energy: -123.338951 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -442.191586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.191586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.577688 (E_RNA) where: Base-Base interactions energy: -314.975 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.015 local terms energy: -134.587782 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -398.898854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.898854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.480491 (E_RNA) where: Base-Base interactions energy: -265.483 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.074 local terms energy: -140.923422 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -32.991 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -362.150618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.150618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.910555 (E_RNA) where: Base-Base interactions energy: -253.643 where: short stacking energy: -98.301 Base-Backbone interact. energy: -1.689 local terms energy: -111.579266 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -549.594572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262989 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.135 local terms energy: -165.236879 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -526.804581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309559 (E_RNA) where: Base-Base interactions energy: -364.539 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.232 local terms energy: -167.537995 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -523.252542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.252542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.990359 (E_RNA) where: Base-Base interactions energy: -370.590 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.226 local terms energy: -158.173673 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -490.794012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.794012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.300718 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.369 local terms energy: -148.051844 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -481.611117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.611117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.354743 (E_RNA) where: Base-Base interactions energy: -334.900 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.555 local terms energy: -152.900235 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -472.498622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.498622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.716177 (E_RNA) where: Base-Base interactions energy: -337.989 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.177 local terms energy: -139.550130 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -43.957 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -418.596797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.596797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.450234 (E_RNA) where: Base-Base interactions energy: -297.357 where: short stacking energy: -124.827 Base-Backbone interact. energy: 0.174 local terms energy: -124.267343 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -28.967 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: 277 Temperature: 1.250000 Total energy: -445.103328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.103328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.225371 (E_RNA) where: Base-Base interactions energy: -320.838 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.130 local terms energy: -127.257337 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -381.986149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.986149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.633708 (E_RNA) where: Base-Base interactions energy: -254.146 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.238 local terms energy: -129.249205 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -316.027371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.027371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276432 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.732 local terms energy: -103.010407 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -541.616414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911373 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.306 local terms energy: -164.455213 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -522.824587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.824587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021596 (E_RNA) where: Base-Base interactions energy: -374.665 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.453 local terms energy: -150.903550 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -518.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.482911 (E_RNA) where: Base-Base interactions energy: -366.594 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.070 local terms energy: -157.818374 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -511.633961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310822 (E_RNA) where: Base-Base interactions energy: -352.740 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.827 local terms energy: -163.743896 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.855 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: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -477.622512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.622512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.181625 (E_RNA) where: Base-Base interactions energy: -343.855 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.283 local terms energy: -137.043526 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -469.172628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.172628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.705127 (E_RNA) where: Base-Base interactions energy: -331.547 where: short stacking energy: -132.394 Base-Backbone interact. energy: -0.564 local terms energy: -140.593649 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -439.502746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.502746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.130403 (E_RNA) where: Base-Base interactions energy: -300.829 where: short stacking energy: -123.076 Base-Backbone interact. energy: -1.252 local terms energy: -143.049553 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -36.888 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -455.752475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.752475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.639995 (E_RNA) where: Base-Base interactions energy: -329.300 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.355 local terms energy: -130.984564 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -39.353 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: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -340.704381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.704381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.959759 (E_RNA) where: Base-Base interactions energy: -226.239 where: short stacking energy: -92.479 Base-Backbone interact. energy: -1.582 local terms energy: -119.138264 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -25.986 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -375.711318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.711318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.368497 (E_RNA) where: Base-Base interactions energy: -249.363 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.445 local terms energy: -127.560622 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -534.881388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.881388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.359405 (E_RNA) where: Base-Base interactions energy: -381.678 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.094 local terms energy: -157.587480 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -47.866 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -526.300681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.300681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759240 (E_RNA) where: Base-Base interactions energy: -370.278 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.154 local terms energy: -161.326978 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.542 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -514.924842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.924842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551623 (E_RNA) where: Base-Base interactions energy: -368.252 where: short stacking energy: -142.145 Base-Backbone interact. energy: -0.441 local terms energy: -149.858480 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -515.651971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.753894 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.061 local terms energy: -168.196954 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -495.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134936 (E_RNA) where: Base-Base interactions energy: -359.342 where: short stacking energy: -158.261 Base-Backbone interact. energy: -1.571 local terms energy: -141.221247 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -467.228767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.228767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.022605 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.283 local terms energy: -138.427643 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -36.640 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -454.245944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.245944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.046111 (E_RNA) where: Base-Base interactions energy: -328.901 where: short stacking energy: -115.631 Base-Backbone interact. energy: -1.751 local terms energy: -129.394095 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -35.280 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -440.045715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.045715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.757762 (E_RNA) where: Base-Base interactions energy: -306.009 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.012 local terms energy: -140.736283 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -41.412 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -357.846684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.846684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.396467 (E_RNA) where: Base-Base interactions energy: -251.611 where: short stacking energy: -108.309 Base-Backbone interact. energy: 0.052 local terms energy: -110.837481 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -21.622 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: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -349.073763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.073763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.678359 (E_RNA) where: Base-Base interactions energy: -229.100 where: short stacking energy: -86.720 Base-Backbone interact. energy: -0.483 local terms energy: -123.095722 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -538.592396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277410 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.277 local terms energy: -157.763007 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -47.644 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -523.431938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.431938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372735 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.020 local terms energy: -166.731505 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -527.195663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.195663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.980476 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -158.911 Base-Backbone interact. energy: 0.090 local terms energy: -150.969280 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -500.080100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.505450 (E_RNA) where: Base-Base interactions energy: -351.023 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.138 local terms energy: -155.344669 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -470.197508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.197508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.154329 (E_RNA) where: Base-Base interactions energy: -329.006 where: short stacking energy: -129.283 Base-Backbone interact. energy: 1.354 local terms energy: -149.502410 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -39.530 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -457.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.680536 (E_RNA) where: Base-Base interactions energy: -324.855 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.615 local terms energy: -138.210812 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -40.888 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -443.046909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.046909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.659722 (E_RNA) where: Base-Base interactions energy: -303.837 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.257 local terms energy: -144.565974 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -39.754 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -450.521770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.521770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.138370 (E_RNA) where: Base-Base interactions energy: -323.381 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.122 local terms energy: -134.635590 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -43.830 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -374.553351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.553351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.136417 (E_RNA) where: Base-Base interactions energy: -257.694 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.312 local terms energy: -119.130537 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -32.616 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: 280 Temperature: 1.350000 Total energy: -314.532066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.532066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.359625 (E_RNA) where: Base-Base interactions energy: -233.406 where: short stacking energy: -80.848 Base-Backbone interact. energy: -0.726 local terms energy: -86.226990 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -544.504003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.504003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.300025 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.680 local terms energy: -168.497593 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -538.056657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.056657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993522 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.113 local terms energy: -158.701142 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -520.071864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.071864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132741 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.233 local terms energy: -164.907694 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -495.468146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.468146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.956291 (E_RNA) where: Base-Base interactions energy: -344.829 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.303 local terms energy: -157.824595 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. 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: -500.208486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.208486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.428449 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.349 local terms energy: -141.400032 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -478.640610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.640610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658837 (E_RNA) where: Base-Base interactions energy: -337.116 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.544 local terms energy: -149.998831 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -462.157388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949939 (E_RNA) where: Base-Base interactions energy: -337.437 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.820 local terms energy: -129.692887 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -42.282 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -410.640302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.640302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.503969 (E_RNA) where: Base-Base interactions energy: -279.198 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.761 local terms energy: -131.544851 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -419.046329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.046329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.357292 (E_RNA) where: Base-Base interactions energy: -291.653 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.072 local terms energy: -131.632323 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 4.311 (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: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -343.891389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.891389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.461701 (E_RNA) where: Base-Base interactions energy: -235.339 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.752 local terms energy: -113.370630 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -540.893687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.638459 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -175.324 Base-Backbone interact. energy: 0.994 local terms energy: -163.148834 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -52.550 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -507.342200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.342200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.623494 (E_RNA) where: Base-Base interactions energy: -356.045 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.861 local terms energy: -154.717617 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -513.228010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.795501 (E_RNA) where: Base-Base interactions energy: -365.463 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.385 local terms energy: -154.946893 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -469.936861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.936861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.225510 (E_RNA) where: Base-Base interactions energy: -324.231 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.246 local terms energy: -150.747796 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -41.836 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -484.516715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.516715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854032 (E_RNA) where: Base-Base interactions energy: -336.592 where: short stacking energy: -149.885 Base-Backbone interact. energy: 0.163 local terms energy: -154.425381 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -464.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386470 (E_RNA) where: Base-Base interactions energy: -335.763 where: short stacking energy: -142.391 Base-Backbone interact. energy: 0.397 local terms energy: -138.020856 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 8.830 (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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -445.612561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.612561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.459791 (E_RNA) where: Base-Base interactions energy: -316.201 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.081 local terms energy: -135.177303 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -43.050 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -383.451662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.492265 (E_RNA) where: Base-Base interactions energy: -265.099 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.344 local terms energy: -120.048416 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -30.866 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -421.108054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.255553 (E_RNA) where: Base-Base interactions energy: -289.759 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.817 local terms energy: -134.678711 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -339.755911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.755911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.754864 (E_RNA) where: Base-Base interactions energy: -237.143 where: short stacking energy: -98.914 Base-Backbone interact. energy: -0.272 local terms energy: -108.339692 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -21.916 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: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -532.681125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.681125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485481 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -169.637 Base-Backbone interact. energy: 2.155 local terms energy: -159.167004 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -51.128 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: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -511.411419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.411419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082845 (E_RNA) where: Base-Base interactions energy: -366.945 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.135 local terms energy: -151.002878 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -498.472780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.472780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.654479 (E_RNA) where: Base-Base interactions energy: -343.412 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.220 local terms energy: -160.022330 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -46.901 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -481.904454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.904454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948182 (E_RNA) where: Base-Base interactions energy: -331.975 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.187 local terms energy: -154.786076 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -471.256943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.792622 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.469 local terms energy: -151.899786 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -36.748 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -467.192094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.192094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601485 (E_RNA) where: Base-Base interactions energy: -332.712 where: short stacking energy: -151.292 Base-Backbone interact. energy: 0.651 local terms energy: -141.540868 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -38.084 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -463.872924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.872924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.286561 (E_RNA) where: Base-Base interactions energy: -327.512 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.247 local terms energy: -141.526814 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -416.423722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.423722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.204695 (E_RNA) where: Base-Base interactions energy: -266.155 where: short stacking energy: -111.448 Base-Backbone interact. energy: -1.759 local terms energy: -150.290548 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -379.129692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.129692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.254191 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.435 local terms energy: -126.129830 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -335.910056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.910056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.645223 (E_RNA) where: Base-Base interactions energy: -235.972 where: short stacking energy: -99.461 Base-Backbone interact. energy: 1.870 local terms energy: -103.542969 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -533.851407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.991636 (E_RNA) where: Base-Base interactions energy: -371.600 where: short stacking energy: -161.257 Base-Backbone interact. energy: 0.094 local terms energy: -170.485607 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -515.089765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408384 (E_RNA) where: Base-Base interactions energy: -371.051 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.187 local terms energy: -150.170448 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -509.647058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046391 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.002 local terms energy: -158.349071 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -49.112 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -493.811555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.811555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.135354 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.051 local terms energy: -146.344651 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -475.698574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.698574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.758726 (E_RNA) where: Base-Base interactions energy: -332.237 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.666 local terms energy: -148.855912 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -41.153 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -451.727168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.727168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.435704 (E_RNA) where: Base-Base interactions energy: -316.575 where: short stacking energy: -133.726 Base-Backbone interact. energy: 0.680 local terms energy: -141.540140 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -34.762 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -458.668511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.668511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.426428 (E_RNA) where: Base-Base interactions energy: -331.287 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.317 local terms energy: -131.822498 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -423.701578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.701578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.675491 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.329 local terms energy: -130.659124 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -378.998216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.998216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.872047 (E_RNA) where: Base-Base interactions energy: -267.712 where: short stacking energy: -99.102 Base-Backbone interact. energy: 0.647 local terms energy: -113.807825 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -22.980 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -343.266241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.266241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.826294 (E_RNA) where: Base-Base interactions energy: -228.276 where: short stacking energy: -83.436 Base-Backbone interact. energy: -2.233 local terms energy: -116.316530 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -541.762799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.762799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.955475 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.718 local terms energy: -168.763967 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -516.683293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.683293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376612 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.004 local terms energy: -158.652870 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -503.515843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.515843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.691988 (E_RNA) where: Base-Base interactions energy: -355.194 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.144 local terms energy: -155.354896 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -489.311208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.311208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614104 (E_RNA) where: Base-Base interactions energy: -346.803 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.748 local terms energy: -150.062554 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -476.939101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.939101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.692996 (E_RNA) where: Base-Base interactions energy: -337.776 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.725 local terms energy: -143.192741 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -455.730168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.730168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.102106 (E_RNA) where: Base-Base interactions energy: -313.867 where: short stacking energy: -130.717 Base-Backbone interact. energy: -1.151 local terms energy: -148.084632 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -469.625654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.625654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.699111 (E_RNA) where: Base-Base interactions energy: -331.456 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.377 local terms energy: -145.866468 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -422.038612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.038612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.208311 (E_RNA) where: Base-Base interactions energy: -297.478 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.344 local terms energy: -130.386993 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -32.171 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -420.132680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.132680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.183839 (E_RNA) where: Base-Base interactions energy: -289.840 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.782 local terms energy: -134.561686 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -34.086 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -346.914501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.836824 (E_RNA) where: Base-Base interactions energy: -233.910 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.544 local terms energy: -115.382482 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -25.455 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -536.973796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.392911 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.078 local terms energy: -170.330430 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.902 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -518.488857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.488857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397590 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.005 local terms energy: -151.769739 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.535 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: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -502.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.287778 (E_RNA) where: Base-Base interactions energy: -349.606 where: short stacking energy: -146.808 Base-Backbone interact. energy: 1.088 local terms energy: -160.770109 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -40.577 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -503.693913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.693913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.647703 (E_RNA) where: Base-Base interactions energy: -353.709 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.433 local terms energy: -156.505928 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -456.263414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.263414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.834792 (E_RNA) where: Base-Base interactions energy: -318.410 where: short stacking energy: -134.104 Base-Backbone interact. energy: 0.591 local terms energy: -143.015690 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -456.771009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.771009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.333241 (E_RNA) where: Base-Base interactions energy: -317.408 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.423 local terms energy: -145.502337 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -43.889 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -449.392233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.968569 (E_RNA) where: Base-Base interactions energy: -317.414 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.071 local terms energy: -138.482870 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -35.325 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -420.776415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.776415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.300755 (E_RNA) where: Base-Base interactions energy: -296.191 where: short stacking energy: -127.508 Base-Backbone interact. energy: -0.046 local terms energy: -126.063363 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -38.270 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -423.993289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.993289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.117622 (E_RNA) where: Base-Base interactions energy: -300.108 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.530 local terms energy: -129.478753 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -357.272389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.272389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.273265 (E_RNA) where: Base-Base interactions energy: -251.052 where: short stacking energy: -102.131 Base-Backbone interact. energy: -0.238 local terms energy: -107.983262 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -24.149 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -523.087376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.087376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.220801 (E_RNA) where: Base-Base interactions energy: -362.238 where: short stacking energy: -156.655 Base-Backbone interact. energy: 1.679 local terms energy: -168.661816 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.495 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -527.075514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.075514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428141 (E_RNA) where: Base-Base interactions energy: -362.999 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.940 local terms energy: -170.488810 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.452 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: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -494.243362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.698770 (E_RNA) where: Base-Base interactions energy: -347.509 where: short stacking energy: -131.482 Base-Backbone interact. energy: 0.066 local terms energy: -150.256626 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -493.136531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.017759 (E_RNA) where: Base-Base interactions energy: -347.514 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.579 local terms energy: -151.924522 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -45.007 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -460.724974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.724974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028872 (E_RNA) where: Base-Base interactions energy: -323.035 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.004 local terms energy: -141.989996 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -39.594 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -467.830591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.830591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.024436 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.770 local terms energy: -139.409973 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -34.168 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: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -439.805646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.805646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.098362 (E_RNA) where: Base-Base interactions energy: -310.180 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.939 local terms energy: -135.978719 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -36.958 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -419.235651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.235651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.968512 (E_RNA) where: Base-Base interactions energy: -292.365 where: short stacking energy: -117.429 Base-Backbone interact. energy: -1.811 local terms energy: -126.791685 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -30.052 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -419.063906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.063906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.460066 (E_RNA) where: Base-Base interactions energy: -287.923 where: short stacking energy: -120.686 Base-Backbone interact. energy: -0.288 local terms energy: -137.248629 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -37.474 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -399.184507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.184507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.712360 (E_RNA) where: Base-Base interactions energy: -278.856 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.111 local terms energy: -124.745165 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -528.973786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.973786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452441 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -162.853 Base-Backbone interact. energy: 2.476 local terms energy: -157.044667 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -45.704 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -525.033314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.033314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.684662 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.075 local terms energy: -154.053755 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.074 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -514.489118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.489118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.084204 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -158.110 Base-Backbone interact. energy: -1.030 local terms energy: -152.921053 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -504.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.894432 (E_RNA) where: Base-Base interactions energy: -354.107 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.921 local terms energy: -155.865635 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -46.158 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: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -462.429830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.429830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.655984 (E_RNA) where: Base-Base interactions energy: -326.405 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.505 local terms energy: -140.745573 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -41.285 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -451.837877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.837877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.907961 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -142.074 Base-Backbone interact. energy: 0.024 local terms energy: -138.471545 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -37.262 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -436.369630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.271470 (E_RNA) where: Base-Base interactions energy: -319.791 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.678 local terms energy: -122.802542 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 6.902 (S_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: 288 Temperature: 1.250000 Total energy: -430.514369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.301950 (E_RNA) where: Base-Base interactions energy: -287.936 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.184 local terms energy: -144.182088 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -374.003878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.003878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.528018 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -97.381 Base-Backbone interact. energy: 0.908 local terms energy: -115.135905 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -409.230974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.230974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.100168 (E_RNA) where: Base-Base interactions energy: -292.148 where: short stacking energy: -112.538 Base-Backbone interact. energy: -0.296 local terms energy: -123.656721 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -36.274 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: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -542.809488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.809488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.110926 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.061 local terms energy: -164.711568 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -527.696564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913480 (E_RNA) where: Base-Base interactions energy: -368.478 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.002 local terms energy: -164.433312 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -518.321628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.321628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.224910 (E_RNA) where: Base-Base interactions energy: -366.796 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.245 local terms energy: -158.183151 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -44.996 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -494.569494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.569494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519241 (E_RNA) where: Base-Base interactions energy: -359.335 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.751 local terms energy: -140.433090 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -41.671 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: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -464.563632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.563632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.969337 (E_RNA) where: Base-Base interactions energy: -325.269 where: short stacking energy: -134.087 Base-Backbone interact. energy: 0.114 local terms energy: -144.814101 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -458.074840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.074840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.240030 (E_RNA) where: Base-Base interactions energy: -326.375 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.095 local terms energy: -137.769962 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -40.624 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -454.753154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.753154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.879785 (E_RNA) where: Base-Base interactions energy: -337.294 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.074 local terms energy: -122.511054 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -417.955921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.955921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.794093 (E_RNA) where: Base-Base interactions energy: -297.027 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.293 local terms energy: -122.474498 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 1.838 (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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -364.119324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.119324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.692883 (E_RNA) where: Base-Base interactions energy: -243.433 where: short stacking energy: -106.866 Base-Backbone interact. energy: -0.567 local terms energy: -125.692661 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -29.353 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -401.676226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.676226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.853461 (E_RNA) where: Base-Base interactions energy: -283.228 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.769 local terms energy: -121.855933 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -29.695 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: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -550.735957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833046 (E_RNA) where: Base-Base interactions energy: -389.066 where: short stacking energy: -166.936 Base-Backbone interact. energy: -1.057 local terms energy: -167.709758 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -517.202424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.202424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138879 (E_RNA) where: Base-Base interactions energy: -364.158 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.099 local terms energy: -157.882162 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -507.763338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.334483 (E_RNA) where: Base-Base interactions energy: -359.750 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.058 local terms energy: -156.526388 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -498.655266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.655266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521827 (E_RNA) where: Base-Base interactions energy: -348.874 where: short stacking energy: -143.839 Base-Backbone interact. energy: -1.230 local terms energy: -153.417782 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -474.025326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.025326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108721 (E_RNA) where: Base-Base interactions energy: -328.570 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.206 local terms energy: -152.332621 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -43.443 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -464.834829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.834829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575120 (E_RNA) where: Base-Base interactions energy: -322.933 where: short stacking energy: -127.729 Base-Backbone interact. energy: 0.646 local terms energy: -145.288456 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -37.472 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -456.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.296197 (E_RNA) where: Base-Base interactions energy: -316.928 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.055 local terms energy: -146.313341 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -390.383200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.383200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.771334 (E_RNA) where: Base-Base interactions energy: -277.839 where: short stacking energy: -123.853 Base-Backbone interact. energy: -0.630 local terms energy: -114.301558 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -397.618668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.618668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.282914 (E_RNA) where: Base-Base interactions energy: -280.185 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.596 local terms energy: -120.502106 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -345.862339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.862339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.612877 (E_RNA) where: Base-Base interactions energy: -238.286 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.780 local terms energy: -108.547806 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -536.471029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635488 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.105 local terms energy: -166.497320 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.446 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -524.431492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.656216 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.257 local terms energy: -157.415682 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.474 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -510.243416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.243416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.038391 (E_RNA) where: Base-Base interactions energy: -356.792 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.079 local terms energy: -160.167543 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -507.066205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.066205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.244982 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.707 local terms energy: -163.242460 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.606 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -498.428532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.428532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579394 (E_RNA) where: Base-Base interactions energy: -341.660 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.298 local terms energy: -162.621075 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -459.970549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.970549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.020976 (E_RNA) where: Base-Base interactions energy: -320.720 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.487 local terms energy: -143.813166 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -428.388656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.388656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.298134 (E_RNA) where: Base-Base interactions energy: -288.050 where: short stacking energy: -134.806 Base-Backbone interact. energy: -2.148 local terms energy: -141.099892 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -404.737274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.737274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.663924 (E_RNA) where: Base-Base interactions energy: -272.479 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.649 local terms energy: -133.536181 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -377.042346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.042346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.925257 (E_RNA) where: Base-Base interactions energy: -270.468 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.169 local terms energy: -108.288099 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 1.883 (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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -344.676729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.676729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.478866 (E_RNA) where: Base-Base interactions energy: -239.263 where: short stacking energy: -86.625 Base-Backbone interact. energy: -0.554 local terms energy: -106.662528 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -550.780789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.780789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.230401 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.417 local terms energy: -161.977528 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -44.101 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: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -524.513359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.513359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896872 (E_RNA) where: Base-Base interactions energy: -376.887 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.230 local terms energy: -151.779994 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -44.760 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -526.438821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.438821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910876 (E_RNA) where: Base-Base interactions energy: -362.624 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.460 local terms energy: -168.826564 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -48.428 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -493.903868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.903868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.867999 (E_RNA) where: Base-Base interactions energy: -342.502 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.536 local terms energy: -156.830440 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -467.904938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422596 (E_RNA) where: Base-Base interactions energy: -338.482 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.852 local terms energy: -133.089012 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -34.642 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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -452.458908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.458908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.190497 (E_RNA) where: Base-Base interactions energy: -304.950 where: short stacking energy: -129.085 Base-Backbone interact. energy: -1.795 local terms energy: -150.445809 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -35.954 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -453.009164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.009164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.845623 (E_RNA) where: Base-Base interactions energy: -322.114 where: short stacking energy: -131.303 Base-Backbone interact. energy: -0.325 local terms energy: -138.405967 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -40.446 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -412.966257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.443566 (E_RNA) where: Base-Base interactions energy: -283.793 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.106 local terms energy: -131.544634 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -341.828455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.828455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.204280 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -99.889 Base-Backbone interact. energy: 1.015 local terms energy: -111.575059 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -371.691521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.691521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.877611 (E_RNA) where: Base-Base interactions energy: -259.231 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.638 local terms energy: -118.008410 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -542.529239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383045 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.747 local terms energy: -163.292281 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -530.558263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.558263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.930852 (E_RNA) where: Base-Base interactions energy: -375.895 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.158 local terms energy: -159.877703 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -42.959 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -515.496218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.496218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.560301 (E_RNA) where: Base-Base interactions energy: -360.625 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.004 local terms energy: -158.931274 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -487.540550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.540550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462768 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.143 local terms energy: -155.354511 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -41.753 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: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -466.878156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.878156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.995267 (E_RNA) where: Base-Base interactions energy: -318.939 where: short stacking energy: -142.408 Base-Backbone interact. energy: -0.894 local terms energy: -153.162066 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -495.401617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.315219 (E_RNA) where: Base-Base interactions energy: -338.179 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.092 local terms energy: -164.043957 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -448.389011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.389011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.275405 (E_RNA) where: Base-Base interactions energy: -317.201 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.821 local terms energy: -137.253716 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -37.548 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: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -413.919036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.919036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.324327 (E_RNA) where: Base-Base interactions energy: -282.090 where: short stacking energy: -125.738 Base-Backbone interact. energy: -1.198 local terms energy: -134.036482 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -355.818290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.818290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.339077 (E_RNA) where: Base-Base interactions energy: -247.692 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.433 local terms energy: -115.213993 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -360.696971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.568495 (E_RNA) where: Base-Base interactions energy: -255.224 where: short stacking energy: -100.049 Base-Backbone interact. energy: -0.928 local terms energy: -105.415550 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -534.446579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.446579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592101 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.374 local terms energy: -155.017298 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -45.727 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -517.625165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.625165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.260565 (E_RNA) where: Base-Base interactions energy: -361.070 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.784 local terms energy: -160.405996 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -520.187313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.187313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.521928 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.378 local terms energy: -157.331925 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -522.477843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.477843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644449 (E_RNA) where: Base-Base interactions energy: -357.951 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.012 local terms energy: -170.681979 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -490.727964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.727964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.114146 (E_RNA) where: Base-Base interactions energy: -343.672 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.824 local terms energy: -150.617918 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -457.502056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.502056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.794796 (E_RNA) where: Base-Base interactions energy: -318.590 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.052 local terms energy: -145.152803 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -45.464 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: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -462.839670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.839670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316354 (E_RNA) where: Base-Base interactions energy: -326.984 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.143 local terms energy: -140.188917 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -424.252844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.252844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.118444 (E_RNA) where: Base-Base interactions energy: -287.559 where: short stacking energy: -135.695 Base-Backbone interact. energy: -1.227 local terms energy: -138.332344 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -356.593161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.593161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.653779 (E_RNA) where: Base-Base interactions energy: -250.092 where: short stacking energy: -99.160 Base-Backbone interact. energy: -0.205 local terms energy: -107.356697 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -344.644298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.644298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.461667 (E_RNA) where: Base-Base interactions energy: -236.616 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.298 local terms energy: -114.547918 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -533.926172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.926172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023726 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.206 local terms energy: -160.110748 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -44.810 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -522.815204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.815204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.882466 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.106 local terms energy: -153.927577 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -513.334927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.334927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.002993 (E_RNA) where: Base-Base interactions energy: -348.339 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.005 local terms energy: -169.658550 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -512.128929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.200284 (E_RNA) where: Base-Base interactions energy: -361.393 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.379 local terms energy: -155.428211 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.174 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -479.227331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.227331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.178932 (E_RNA) where: Base-Base interactions energy: -341.555 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.298 local terms energy: -142.325667 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -478.370264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.370264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.545263 (E_RNA) where: Base-Base interactions energy: -334.692 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.416 local terms energy: -147.436625 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -450.120317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.120317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.210484 (E_RNA) where: Base-Base interactions energy: -313.518 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.294 local terms energy: -143.398443 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -41.708 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -430.211663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.211663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.875178 (E_RNA) where: Base-Base interactions energy: -290.201 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.119 local terms energy: -142.555075 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -358.134854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.134854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.902007 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -108.863 Base-Backbone interact. energy: 1.207 local terms energy: -103.029301 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -328.164480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.164480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.320915 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.665 local terms energy: -104.120276 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -19.907 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -533.622236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.622236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581456 (E_RNA) where: Base-Base interactions energy: -376.411 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.779 local terms energy: -163.390891 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -43.996 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -540.375672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.375672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.842845 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.263 local terms energy: -159.955344 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -517.845025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.845025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.349756 (E_RNA) where: Base-Base interactions energy: -361.899 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.199 local terms energy: -160.251641 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.463 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -500.081396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374905 (E_RNA) where: Base-Base interactions energy: -349.590 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.018 local terms energy: -157.767194 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.550 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -474.883430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.385425 (E_RNA) where: Base-Base interactions energy: -351.468 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.004 local terms energy: -128.913722 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -41.460 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -489.160056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.160056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.341801 (E_RNA) where: Base-Base interactions energy: -349.631 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.097 local terms energy: -144.612964 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -47.707 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: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -448.877114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.877114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.210041 (E_RNA) where: Base-Base interactions energy: -324.937 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.619 local terms energy: -128.654204 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -394.529927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.529927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.591444 (E_RNA) where: Base-Base interactions energy: -276.218 where: short stacking energy: -113.437 Base-Backbone interact. energy: -0.896 local terms energy: -119.477396 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -24.155 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -368.099734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.099734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.437661 (E_RNA) where: Base-Base interactions energy: -252.446 where: short stacking energy: -103.321 Base-Backbone interact. energy: 0.142 local terms energy: -119.133509 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 3.338 (S_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: 296 Temperature: 1.350000 Total energy: -331.742971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.742971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.489882 (E_RNA) where: Base-Base interactions energy: -245.735 where: short stacking energy: -97.303 Base-Backbone interact. energy: -0.735 local terms energy: -88.020023 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 2.747 (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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -532.556664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508433 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.378 local terms energy: -163.171704 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 6.952 (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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -528.007803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.007803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.944599 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.066 local terms energy: -145.020448 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -501.437700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.437700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703340 (E_RNA) where: Base-Base interactions energy: -348.861 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.007 local terms energy: -156.834801 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -496.628860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.628860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.921287 (E_RNA) where: Base-Base interactions energy: -355.201 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.588 local terms energy: -145.132436 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -44.266 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -475.150059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.150059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778226 (E_RNA) where: Base-Base interactions energy: -337.612 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.100 local terms energy: -143.066077 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -42.014 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -467.939186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.939186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.474481 (E_RNA) where: Base-Base interactions energy: -322.786 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.667 local terms energy: -149.022067 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -41.419 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -449.270802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.270802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.228901 (E_RNA) where: Base-Base interactions energy: -328.665 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.422 local terms energy: -124.142566 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -412.069765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.069765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.877326 (E_RNA) where: Base-Base interactions energy: -280.089 where: short stacking energy: -111.518 Base-Backbone interact. energy: 0.002 local terms energy: -133.790937 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -395.038102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.038102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.005805 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.127 local terms energy: -127.321891 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -342.467982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.467982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.856118 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -90.433 Base-Backbone interact. energy: -1.160 local terms energy: -116.880933 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -25.153 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -528.542245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180590 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.426 local terms energy: -161.638522 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -44.013 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -526.289862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.914820 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.415 local terms energy: -157.051132 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -509.297284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.297284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.909994 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.723 local terms energy: -155.393007 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -499.800112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.157281 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.573 local terms energy: -150.537685 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -44.071 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -469.732948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.732948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.050873 (E_RNA) where: Base-Base interactions energy: -319.521 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.448 local terms energy: -157.081183 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -476.481579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.481579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.319987 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.086 local terms energy: -154.050330 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -434.319159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.319159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.340156 (E_RNA) where: Base-Base interactions energy: -288.395 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.566 local terms energy: -147.378589 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -412.469098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.469098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.065141 (E_RNA) where: Base-Base interactions energy: -276.367 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.074 local terms energy: -137.624331 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -406.770461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.770461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.401066 (E_RNA) where: Base-Base interactions energy: -274.858 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.739 local terms energy: -132.803496 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -365.240520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.406295 (E_RNA) where: Base-Base interactions energy: -257.632 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.570 local terms energy: -108.204425 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -544.751285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.751285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675980 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.023 local terms energy: -166.537275 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -45.931 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -529.902623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.902623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.222919 (E_RNA) where: Base-Base interactions energy: -387.188 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.314 local terms energy: -148.720615 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -502.016398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.016398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.865843 (E_RNA) where: Base-Base interactions energy: -346.883 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.353 local terms energy: -161.629634 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -45.233 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -490.633202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.633202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.597418 (E_RNA) where: Base-Base interactions energy: -331.668 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.591 local terms energy: -161.338377 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -486.081329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.081329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.435659 (E_RNA) where: Base-Base interactions energy: -347.256 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.015 local terms energy: -146.163874 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -455.181764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.181764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.228281 (E_RNA) where: Base-Base interactions energy: -324.721 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.942 local terms energy: -132.564999 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -463.426339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.426339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.521870 (E_RNA) where: Base-Base interactions energy: -327.939 where: short stacking energy: -141.460 Base-Backbone interact. energy: -1.220 local terms energy: -139.362653 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -38.331 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: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -397.431433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.431433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.325943 (E_RNA) where: Base-Base interactions energy: -263.765 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.883 local terms energy: -135.678641 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -27.874 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -406.061745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.061745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.938492 (E_RNA) where: Base-Base interactions energy: -282.360 where: short stacking energy: -110.854 Base-Backbone interact. energy: -0.538 local terms energy: -126.040855 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -31.701 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -368.829517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.829517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.753809 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -103.231 Base-Backbone interact. energy: -1.444 local terms energy: -116.007943 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 2.924 (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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -539.762051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718653 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -165.603 Base-Backbone interact. energy: 0.097 local terms energy: -158.461639 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -45.856 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -528.287041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648301 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -160.721 Base-Backbone interact. energy: -1.044 local terms energy: -161.867414 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -519.312001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671702 (E_RNA) where: Base-Base interactions energy: -361.788 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.001 local terms energy: -163.883182 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.390 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: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -507.870843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407950 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.055 local terms energy: -153.310606 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -487.412930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.412930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.650639 (E_RNA) where: Base-Base interactions energy: -341.484 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.228 local terms energy: -149.938415 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -429.821614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.821614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.709003 (E_RNA) where: Base-Base interactions energy: -304.257 where: short stacking energy: -121.636 Base-Backbone interact. energy: -0.744 local terms energy: -127.708124 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -458.694021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.006507 (E_RNA) where: Base-Base interactions energy: -326.141 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.033 local terms energy: -136.832668 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -392.062281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.062281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.979000 (E_RNA) where: Base-Base interactions energy: -272.326 where: short stacking energy: -118.674 Base-Backbone interact. energy: 0.296 local terms energy: -123.949269 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -387.175825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.175825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.289104 (E_RNA) where: Base-Base interactions energy: -277.105 where: short stacking energy: -108.630 Base-Backbone interact. energy: -1.659 local terms energy: -113.525242 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -25.612 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -387.273830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.273830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.044612 (E_RNA) where: Base-Base interactions energy: -263.242 where: short stacking energy: -114.561 Base-Backbone interact. energy: -0.451 local terms energy: -124.351377 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -546.581867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.581867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.438360 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.066 local terms energy: -163.135570 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -507.637361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.637361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.056744 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.926 local terms energy: -160.773959 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -46.078 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: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -511.876780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.876780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526945 (E_RNA) where: Base-Base interactions energy: -364.216 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.411 local terms energy: -152.899979 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.486 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -523.059664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.575165 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.127 local terms energy: -149.897746 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -44.016 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -502.285681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.285681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.278619 (E_RNA) where: Base-Base interactions energy: -355.125 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.242 local terms energy: -151.912236 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -467.264136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.264136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.673263 (E_RNA) where: Base-Base interactions energy: -320.422 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.982 local terms energy: -153.269637 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -410.580846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.580846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.634327 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.730 local terms energy: -124.601745 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -397.795727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.795727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.309177 (E_RNA) where: Base-Base interactions energy: -277.613 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.274 local terms energy: -122.422371 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -351.934528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.934528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.507385 (E_RNA) where: Base-Base interactions energy: -234.951 where: short stacking energy: -91.813 Base-Backbone interact. energy: -1.591 local terms energy: -117.964962 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -361.041044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.041044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868999 (E_RNA) where: Base-Base interactions energy: -243.129 where: short stacking energy: -105.100 Base-Backbone interact. energy: -0.166 local terms energy: -119.574235 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -24.796 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: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -532.044760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.044760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593360 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.587 local terms energy: -163.460226 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -511.031371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.031371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.766436 (E_RNA) where: Base-Base interactions energy: -360.537 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.004 local terms energy: -158.225510 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -47.234 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: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -535.025183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.025183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929378 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -143.630 Base-Backbone interact. energy: 1.413 local terms energy: -167.422983 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -496.162359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.162359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.940472 (E_RNA) where: Base-Base interactions energy: -353.480 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.068 local terms energy: -150.392944 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 7.778 (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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -498.784574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.784574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.708883 (E_RNA) where: Base-Base interactions energy: -350.018 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.219 local terms energy: -154.471819 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -46.201 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -495.204944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.204944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.589262 (E_RNA) where: Base-Base interactions energy: -344.015 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.067 local terms energy: -157.507544 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -43.691 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -416.059477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.059477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.212546 (E_RNA) where: Base-Base interactions energy: -292.488 where: short stacking energy: -115.060 Base-Backbone interact. energy: 2.402 local terms energy: -128.126531 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -28.101 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -399.113239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.113239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.222175 (E_RNA) where: Base-Base interactions energy: -268.591 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.328 local terms energy: -133.303194 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -28.030 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -351.311876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.311876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.279262 (E_RNA) where: Base-Base interactions energy: -258.263 where: short stacking energy: -96.724 Base-Backbone interact. energy: -0.227 local terms energy: -98.789095 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -21.708 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -364.974518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.974518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.185071 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.387 local terms energy: -108.147190 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -532.694064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.694064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.850574 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.177 local terms energy: -166.575694 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -525.138202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.138202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.012053 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.084 local terms energy: -162.760636 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -525.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765309 (E_RNA) where: Base-Base interactions energy: -365.705 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.093 local terms energy: -166.967167 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -497.584897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.584897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.183384 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.573 local terms energy: -143.545645 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -39.660 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: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -471.662358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.662358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.821129 (E_RNA) where: Base-Base interactions energy: -328.970 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.616 local terms energy: -146.235443 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -38.406 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -477.000094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.000094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.815230 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -144.150 Base-Backbone interact. energy: -2.279 local terms energy: -152.194052 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -45.213 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -410.228240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.228240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948230 (E_RNA) where: Base-Base interactions energy: -294.163 where: short stacking energy: -114.740 Base-Backbone interact. energy: -1.097 local terms energy: -117.688499 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -427.042095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.042095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.898457 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -120.687 Base-Backbone interact. energy: -1.524 local terms energy: -143.513170 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -371.253866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.253866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.572593 (E_RNA) where: Base-Base interactions energy: -255.477 where: short stacking energy: -102.047 Base-Backbone interact. energy: -2.109 local terms energy: -115.987091 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -25.823 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -379.795787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.795787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.084357 (E_RNA) where: Base-Base interactions energy: -263.388 where: short stacking energy: -114.224 Base-Backbone interact. energy: -0.591 local terms energy: -118.104835 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -539.159865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.159865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.491296 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -166.013 Base-Backbone interact. energy: 0.312 local terms energy: -160.582125 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -44.391 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -529.766591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.766591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.139485 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.565 local terms energy: -169.549929 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -48.111 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -511.752633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.924932 (E_RNA) where: Base-Base interactions energy: -350.564 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.010 local terms energy: -169.351050 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -47.249 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -514.981422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602966 (E_RNA) where: Base-Base interactions energy: -375.467 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.385 local terms energy: -144.750960 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -41.904 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -472.473053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.473053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689800 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -129.150 Base-Backbone interact. energy: -0.816 local terms energy: -143.786676 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -40.922 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -479.174947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.571079 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.242 local terms energy: -127.117478 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -419.898184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.898184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.460864 (E_RNA) where: Base-Base interactions energy: -293.204 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.025 local terms energy: -128.231229 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -431.329752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.329752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.904162 (E_RNA) where: Base-Base interactions energy: -297.633 where: short stacking energy: -131.983 Base-Backbone interact. energy: -0.482 local terms energy: -135.789775 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -395.929643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.929643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.005950 (E_RNA) where: Base-Base interactions energy: -274.979 where: short stacking energy: -124.442 Base-Backbone interact. energy: -1.209 local terms energy: -121.817918 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -33.668 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -386.712006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.712006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.617952 (E_RNA) where: Base-Base interactions energy: -278.808 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.695 local terms energy: -116.115485 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -544.098824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.098824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149535 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.257 local terms energy: -161.338060 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -44.049 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: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -533.513379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.513379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.362686 (E_RNA) where: Base-Base interactions energy: -373.862 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.290 local terms energy: -166.210097 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -47.492 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -520.278484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.901819 (E_RNA) where: Base-Base interactions energy: -360.392 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.557 local terms energy: -164.952244 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.850 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -522.798948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.656456 (E_RNA) where: Base-Base interactions energy: -370.310 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.601 local terms energy: -156.745795 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -456.321742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.321742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.573634 (E_RNA) where: Base-Base interactions energy: -319.088 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.843 local terms energy: -144.643049 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -450.536659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.536659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888868 (E_RNA) where: Base-Base interactions energy: -311.347 where: short stacking energy: -140.099 Base-Backbone interact. energy: -1.021 local terms energy: -139.520485 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 1.352 (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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -493.167593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.167593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.047899 (E_RNA) where: Base-Base interactions energy: -352.460 where: short stacking energy: -151.979 Base-Backbone interact. energy: 1.164 local terms energy: -151.752278 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -391.049436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.049436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372078 (E_RNA) where: Base-Base interactions energy: -264.434 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.490 local terms energy: -128.447593 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -423.676846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.676846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.552933 (E_RNA) where: Base-Base interactions energy: -305.185 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.790 local terms energy: -121.577127 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -408.718672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.718672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.105055 (E_RNA) where: Base-Base interactions energy: -289.442 where: short stacking energy: -122.785 Base-Backbone interact. energy: -0.671 local terms energy: -126.991991 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -548.722056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.722056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876651 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.784 local terms energy: -172.386656 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -533.013731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.013731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605915 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.314 local terms energy: -157.321002 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -504.836332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.836332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.360008 (E_RNA) where: Base-Base interactions energy: -349.795 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.034 local terms energy: -160.530762 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.249 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -493.666196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.698704 (E_RNA) where: Base-Base interactions energy: -353.671 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.232 local terms energy: -147.795716 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -461.664746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.664746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.839719 (E_RNA) where: Base-Base interactions energy: -332.544 where: short stacking energy: -124.404 Base-Backbone interact. energy: -1.018 local terms energy: -136.277667 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -438.508872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.508872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.605900 (E_RNA) where: Base-Base interactions energy: -291.847 where: short stacking energy: -132.116 Base-Backbone interact. energy: -0.519 local terms energy: -147.239534 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -438.609308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.609308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.864445 (E_RNA) where: Base-Base interactions energy: -310.329 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.551 local terms energy: -132.984948 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -33.485 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: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -426.396214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.396214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.880425 (E_RNA) where: Base-Base interactions energy: -298.861 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.918 local terms energy: -128.101353 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -420.315641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.315641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.778786 (E_RNA) where: Base-Base interactions energy: -304.224 where: short stacking energy: -119.782 Base-Backbone interact. energy: 1.067 local terms energy: -124.621193 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -30.865 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -400.209632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.209632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.714499 (E_RNA) where: Base-Base interactions energy: -264.047 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.305 local terms energy: -138.362488 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -30.938 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: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -546.477421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.477421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169469 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.374 local terms energy: -172.021802 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -531.935077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.935077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.448527 (E_RNA) where: Base-Base interactions energy: -368.970 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.257 local terms energy: -169.221295 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -45.305 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: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -499.699221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.699221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939237 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.329 local terms energy: -162.604024 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -46.764 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -503.863951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.863951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130900 (E_RNA) where: Base-Base interactions energy: -360.937 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.542 local terms energy: -148.651952 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -47.780 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -468.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.650361 (E_RNA) where: Base-Base interactions energy: -333.996 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.432 local terms energy: -140.222537 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -38.339 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -489.133358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.133358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.958361 (E_RNA) where: Base-Base interactions energy: -347.999 where: short stacking energy: -145.060 Base-Backbone interact. energy: 0.956 local terms energy: -149.915433 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -42.138 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: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -430.513428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.513428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.275690 (E_RNA) where: Base-Base interactions energy: -295.848 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.788 local terms energy: -138.639267 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -439.397234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.397234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.346563 (E_RNA) where: Base-Base interactions energy: -308.289 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.080 local terms energy: -137.978142 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -34.202 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -390.179599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.179599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.321621 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -114.211 Base-Backbone interact. energy: 1.480 local terms energy: -119.623591 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -389.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.118673 (E_RNA) where: Base-Base interactions energy: -275.972 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.168 local terms energy: -116.979483 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -534.210728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.210728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193612 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.207 local terms energy: -156.863650 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -518.001419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.001419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934079 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.717 local terms energy: -150.816627 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -40.804 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -502.422516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.422516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.704421 (E_RNA) where: Base-Base interactions energy: -357.719 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.002 local terms energy: -148.982984 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -47.353 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -494.061552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.061552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.070624 (E_RNA) where: Base-Base interactions energy: -344.663 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.386 local terms energy: -155.021797 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -486.638492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.638492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.833663 (E_RNA) where: Base-Base interactions energy: -337.957 where: short stacking energy: -133.278 Base-Backbone interact. energy: -0.050 local terms energy: -152.826904 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -481.156926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.156926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.246170 (E_RNA) where: Base-Base interactions energy: -335.394 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.010 local terms energy: -151.843101 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -467.697936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.697936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.315888 (E_RNA) where: Base-Base interactions energy: -335.529 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.498 local terms energy: -135.289077 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -411.772980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.772980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.210130 (E_RNA) where: Base-Base interactions energy: -285.468 where: short stacking energy: -133.943 Base-Backbone interact. energy: -0.290 local terms energy: -127.451213 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -371.283684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.283684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.528000 (E_RNA) where: Base-Base interactions energy: -250.635 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.207 local terms energy: -123.686755 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -382.958327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.958327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.905995 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.273 local terms energy: -121.912800 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -544.966029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627778 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.627 local terms energy: -164.262871 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.412 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: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -530.617925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.617925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.814074 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -154.120 Base-Backbone interact. energy: -1.337 local terms energy: -163.101311 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -511.689068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.689068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069131 (E_RNA) where: Base-Base interactions energy: -350.216 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.037 local terms energy: -166.815809 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.276 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -491.273474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.273474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.316372 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -138.188 Base-Backbone interact. energy: 2.781 local terms energy: -152.135996 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 6.043 (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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -477.350982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.552433 (E_RNA) where: Base-Base interactions energy: -344.532 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.662 local terms energy: -139.358804 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -458.978796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.978796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.343790 (E_RNA) where: Base-Base interactions energy: -314.216 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.023 local terms energy: -150.104378 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -41.688 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -455.601362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.601362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314167 (E_RNA) where: Base-Base interactions energy: -325.869 where: short stacking energy: -128.093 Base-Backbone interact. energy: 1.309 local terms energy: -133.753600 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -423.910623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.910623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.427228 (E_RNA) where: Base-Base interactions energy: -299.832 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.285 local terms energy: -127.309994 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -357.749985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.749985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.166613 (E_RNA) where: Base-Base interactions energy: -239.221 where: short stacking energy: -99.508 Base-Backbone interact. energy: -1.008 local terms energy: -118.937364 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -411.297519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.297519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.138576 (E_RNA) where: Base-Base interactions energy: -295.377 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.566 local terms energy: -120.195902 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -33.382 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -540.790192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.790192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205544 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.473 local terms energy: -156.794969 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -45.277 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -538.414222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.683417 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.323 local terms energy: -159.216180 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -496.754277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.754277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.997231 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.793 local terms energy: -142.565198 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -44.983 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: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -502.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.006934 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.072 local terms energy: -152.138464 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -462.363196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.363196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.493451 (E_RNA) where: Base-Base interactions energy: -323.357 where: short stacking energy: -138.777 Base-Backbone interact. energy: 1.539 local terms energy: -147.675433 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -451.606950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.606950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.549181 (E_RNA) where: Base-Base interactions energy: -335.151 where: short stacking energy: -144.990 Base-Backbone interact. energy: 0.650 local terms energy: -123.048391 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -35.365 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -459.584177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.584177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.550854 (E_RNA) where: Base-Base interactions energy: -330.920 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.226 local terms energy: -132.404935 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -40.966 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -418.923640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.923640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.152978 (E_RNA) where: Base-Base interactions energy: -292.837 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.085 local terms energy: -130.230837 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -410.790236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.790236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.884209 (E_RNA) where: Base-Base interactions energy: -272.979 where: short stacking energy: -113.927 Base-Backbone interact. energy: -1.197 local terms energy: -138.708269 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -316.596321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.258962 (E_RNA) where: Base-Base interactions energy: -217.589 where: short stacking energy: -87.015 Base-Backbone interact. energy: 0.108 local terms energy: -103.778025 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -545.539900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.530972 (E_RNA) where: Base-Base interactions energy: -382.626 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.139 local terms energy: -168.766521 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -524.221726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372967 (E_RNA) where: Base-Base interactions energy: -372.419 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.707 local terms energy: -156.246858 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -497.010840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.010840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478263 (E_RNA) where: Base-Base interactions energy: -360.103 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.038 local terms energy: -144.337546 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -39.885 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -477.946116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.946116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.092979 (E_RNA) where: Base-Base interactions energy: -342.215 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.266 local terms energy: -141.612292 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -41.817 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -484.651560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.241151 (E_RNA) where: Base-Base interactions energy: -345.272 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.094 local terms energy: -146.874921 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -456.180279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.180279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.908669 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.090 local terms energy: -136.139303 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -37.739 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -443.434879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.434879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470164 (E_RNA) where: Base-Base interactions energy: -310.090 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.141 local terms energy: -138.239690 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -405.127981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.127981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.859619 (E_RNA) where: Base-Base interactions energy: -258.902 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.378 local terms energy: -147.580026 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 1.732 (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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -392.245960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.245960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.398847 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.004 local terms energy: -134.542141 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -313.093796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.093796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.912491 (E_RNA) where: Base-Base interactions energy: -200.653 where: short stacking energy: -95.000 Base-Backbone interact. energy: 0.004 local terms energy: -115.263603 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 2.819 (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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -535.569310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.569310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.936829 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.868 local terms energy: -155.588337 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -41.997 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -546.687193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233782 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.483 local terms energy: -173.983238 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -47.210 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -515.632929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224087 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.976 local terms energy: -146.440641 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -491.589211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.589211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.099344 (E_RNA) where: Base-Base interactions energy: -347.373 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.196 local terms energy: -149.530051 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -463.217576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.217576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.453193 (E_RNA) where: Base-Base interactions energy: -335.353 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.876 local terms energy: -134.224208 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -35.179 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -482.120369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852664 (E_RNA) where: Base-Base interactions energy: -342.725 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.090 local terms energy: -145.038379 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -43.435 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -461.772495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.772495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723127 (E_RNA) where: Base-Base interactions energy: -319.585 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.602 local terms energy: -145.536114 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -44.309 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -374.118000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.118000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.279618 (E_RNA) where: Base-Base interactions energy: -262.785 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.576 local terms energy: -113.918810 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -398.571225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.571225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.143304 (E_RNA) where: Base-Base interactions energy: -272.047 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.395 local terms energy: -129.701608 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -339.319042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.319042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.054750 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -109.703 Base-Backbone interact. energy: 7.865 local terms energy: -125.280259 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 14.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -541.626889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.731606 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.825 local terms energy: -161.582354 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -46.376 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -516.749240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.749240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.801714 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.372 local terms energy: -150.350646 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -526.934401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.679483 (E_RNA) where: Base-Base interactions energy: -375.463 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.549 local terms energy: -158.666974 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -486.962166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.962166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.611392 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.073 local terms energy: -160.233548 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. 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: -496.463250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.463250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.384033 (E_RNA) where: Base-Base interactions energy: -347.388 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.006 local terms energy: -153.990440 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -42.045 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -473.141195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.141195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.337365 (E_RNA) where: Base-Base interactions energy: -330.680 where: short stacking energy: -146.422 Base-Backbone interact. energy: -1.060 local terms energy: -144.597187 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -454.021214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.021214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.477732 (E_RNA) where: Base-Base interactions energy: -324.403 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.264 local terms energy: -133.810253 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -43.036 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: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -389.477676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.477676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.401504 (E_RNA) where: Base-Base interactions energy: -273.658 where: short stacking energy: -119.317 Base-Backbone interact. energy: 0.142 local terms energy: -120.885051 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -29.394 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -367.599589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.599589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.172696 (E_RNA) where: Base-Base interactions energy: -252.209 where: short stacking energy: -107.113 Base-Backbone interact. energy: -1.148 local terms energy: -116.815966 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -359.156478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.156478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.452930 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.241 local terms energy: -114.328585 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -22.829 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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -545.186231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443168 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.105 local terms energy: -158.184780 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -44.149 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -520.625735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.625735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912859 (E_RNA) where: Base-Base interactions energy: -370.611 where: short stacking energy: -148.420 Base-Backbone interact. energy: 0.673 local terms energy: -154.974713 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -493.781914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.199823 (E_RNA) where: Base-Base interactions energy: -352.080 where: short stacking energy: -151.200 Base-Backbone interact. energy: 0.346 local terms energy: -148.465967 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -511.222973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.222973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.137962 (E_RNA) where: Base-Base interactions energy: -359.154 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.169 local terms energy: -157.815643 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -461.941851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.941851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.308515 (E_RNA) where: Base-Base interactions energy: -314.789 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.342 local terms energy: -156.178169 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -453.304850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.304850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.022174 (E_RNA) where: Base-Base interactions energy: -329.658 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.929 local terms energy: -124.435283 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -35.159 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -436.814048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.814048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.869329 (E_RNA) where: Base-Base interactions energy: -306.822 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.634 local terms energy: -136.413909 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -34.994 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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -448.013164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.013164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.087216 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -132.439 Base-Backbone interact. energy: -0.466 local terms energy: -134.081166 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -35.695 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -383.859300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.859300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.552850 (E_RNA) where: Base-Base interactions energy: -270.322 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.711 local terms energy: -115.519477 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -2.957 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -338.093197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.093197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.015572 (E_RNA) where: Base-Base interactions energy: -245.703 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.614 local terms energy: -94.698518 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -12.109 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -546.639683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924558 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.141 local terms energy: -169.931714 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -46.439 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: 315 Temperature: 0.950000 Total energy: -508.505588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.505588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898180 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -148.447 Base-Backbone interact. energy: -1.205 local terms energy: -150.610008 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -40.758 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -508.637395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.637395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.901952 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -151.602 Base-Backbone interact. energy: -1.362 local terms energy: -157.382740 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -497.819152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.819152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.461591 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.220 local terms energy: -146.072209 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -43.594 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -459.735580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.735580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.931681 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -126.586 Base-Backbone interact. energy: -0.342 local terms energy: -150.398749 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -446.306750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.306750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.193534 (E_RNA) where: Base-Base interactions energy: -319.155 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.689 local terms energy: -128.349312 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.887 (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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -452.860194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.860194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.513378 (E_RNA) where: Base-Base interactions energy: -321.991 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.035 local terms energy: -137.487295 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -446.409907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.409907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.650343 (E_RNA) where: Base-Base interactions energy: -317.325 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.540 local terms energy: -132.786069 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -405.355083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.355083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.640229 (E_RNA) where: Base-Base interactions energy: -285.892 where: short stacking energy: -111.255 Base-Backbone interact. energy: -0.766 local terms energy: -121.983109 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -26.890 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -385.718608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.718608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.730951 (E_RNA) where: Base-Base interactions energy: -271.138 where: short stacking energy: -121.217 Base-Backbone interact. energy: -2.220 local terms energy: -114.373228 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -548.016038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895742 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.190 local terms energy: -167.448727 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -528.378044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.378044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.829714 (E_RNA) where: Base-Base interactions energy: -366.008 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.309 local terms energy: -164.512559 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -46.905 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: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -518.553524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.553524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.049073 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.796 local terms energy: -155.411997 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -502.984789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.984789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.534846 (E_RNA) where: Base-Base interactions energy: -360.756 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.257 local terms energy: -148.522790 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.966 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -485.681076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.530218 (E_RNA) where: Base-Base interactions energy: -327.720 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.051 local terms energy: -165.759594 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -460.985704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.985704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.336571 (E_RNA) where: Base-Base interactions energy: -322.150 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.170 local terms energy: -145.016731 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -439.340675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.340675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.237276 (E_RNA) where: Base-Base interactions energy: -301.948 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.338 local terms energy: -143.951336 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -392.224346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.224346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.021071 (E_RNA) where: Base-Base interactions energy: -272.215 where: short stacking energy: -110.960 Base-Backbone interact. energy: -2.242 local terms energy: -120.564045 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -31.141 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -348.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.766935 (E_RNA) where: Base-Base interactions energy: -243.130 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.449 local terms energy: -109.187829 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -354.924378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.924378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.158174 (E_RNA) where: Base-Base interactions energy: -244.465 where: short stacking energy: -100.921 Base-Backbone interact. energy: 1.682 local terms energy: -115.375330 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -536.957678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.957678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.718499 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.069 local terms energy: -154.945674 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -515.170800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.170800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.261930 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.925 local terms energy: -148.079489 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -515.359036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882244 (E_RNA) where: Base-Base interactions energy: -361.527 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.122 local terms energy: -160.233076 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -43.790 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -508.233057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.233057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.084679 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.666 local terms energy: -159.631213 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -479.547265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.547265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.081737 (E_RNA) where: Base-Base interactions energy: -341.199 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.168 local terms energy: -143.714145 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -461.939048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.939048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699702 (E_RNA) where: Base-Base interactions energy: -308.582 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.494 local terms energy: -158.624063 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -46.530 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -451.397036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.397036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.277527 (E_RNA) where: Base-Base interactions energy: -311.665 where: short stacking energy: -136.423 Base-Backbone interact. energy: 0.531 local terms energy: -147.143680 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -378.221559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.221559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.821435 (E_RNA) where: Base-Base interactions energy: -270.667 where: short stacking energy: -104.890 Base-Backbone interact. energy: 0.885 local terms energy: -111.039298 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -380.217188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.219469 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -114.941 Base-Backbone interact. energy: 0.008 local terms energy: -118.892694 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -352.970576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.970576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.014946 (E_RNA) where: Base-Base interactions energy: -243.951 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.271 local terms energy: -111.792889 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -544.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558082 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.280 local terms energy: -163.986743 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -523.646362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.076749 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.732 local terms energy: -156.254631 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -527.594662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.594662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.981703 (E_RNA) where: Base-Base interactions energy: -366.485 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.313 local terms energy: -165.183558 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.978 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -505.409954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.409954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.964928 (E_RNA) where: Base-Base interactions energy: -356.920 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.168 local terms energy: -154.877158 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -482.254033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.254033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.928275 (E_RNA) where: Base-Base interactions energy: -341.454 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.001 local terms energy: -148.472644 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -480.249654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.249654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.821568 (E_RNA) where: Base-Base interactions energy: -333.132 where: short stacking energy: -133.605 Base-Backbone interact. energy: -1.436 local terms energy: -151.253368 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -42.282 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -459.176089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.176089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.706422 (E_RNA) where: Base-Base interactions energy: -321.191 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.224 local terms energy: -142.291880 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -38.723 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -380.614954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.614954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.699968 (E_RNA) where: Base-Base interactions energy: -270.370 where: short stacking energy: -106.224 Base-Backbone interact. energy: -1.554 local terms energy: -113.775984 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -400.123820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.123820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.976495 (E_RNA) where: Base-Base interactions energy: -269.433 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.032 local terms energy: -132.510758 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 1.853 (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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -377.875076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.875076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.462300 (E_RNA) where: Base-Base interactions energy: -258.251 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.348 local terms energy: -124.863793 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -28.977 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: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -534.957046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705234 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -166.763 Base-Backbone interact. energy: -1.953 local terms energy: -150.411932 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -526.994021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.875410 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.098 local terms energy: -154.160861 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -501.087705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.087705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.265726 (E_RNA) where: Base-Base interactions energy: -364.214 where: short stacking energy: -147.598 Base-Backbone interact. energy: 1.480 local terms energy: -144.532550 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -43.492 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: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -499.159432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.159432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939909 (E_RNA) where: Base-Base interactions energy: -347.105 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.523 local terms energy: -159.311778 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 7.780 (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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -478.085857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.085857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.352942 (E_RNA) where: Base-Base interactions energy: -341.363 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.641 local terms energy: -144.349302 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -39.181 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -473.323795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.323795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.289176 (E_RNA) where: Base-Base interactions energy: -327.581 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.105 local terms energy: -152.602779 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 6.965 (S_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: -440.026836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.026836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.401698 (E_RNA) where: Base-Base interactions energy: -311.042 where: short stacking energy: -130.059 Base-Backbone interact. energy: -0.283 local terms energy: -133.076505 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -410.454740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.454740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.170149 (E_RNA) where: Base-Base interactions energy: -285.487 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.938 local terms energy: -125.745390 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -368.366762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.366762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.430755 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -99.587 Base-Backbone interact. energy: -0.116 local terms energy: -118.620800 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -21.906 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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -367.107215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.862373 (E_RNA) where: Base-Base interactions energy: -252.586 where: short stacking energy: -100.811 Base-Backbone interact. energy: -0.898 local terms energy: -116.378826 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -539.471873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.471873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.686994 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.735 local terms energy: -163.396090 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -528.464739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.464739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.390218 (E_RNA) where: Base-Base interactions energy: -363.558 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.734 local terms energy: -168.098476 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 3.925 (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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -499.842140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.272851 (E_RNA) where: Base-Base interactions energy: -363.607 where: short stacking energy: -139.565 Base-Backbone interact. energy: 0.030 local terms energy: -142.695635 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -40.396 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: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -489.591241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.591241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.984803 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.032 local terms energy: -154.971006 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -462.200888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.200888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.243192 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -139.640 Base-Backbone interact. energy: 2.315 local terms energy: -150.080297 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 8.042 (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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -472.548317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.548317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.965216 (E_RNA) where: Base-Base interactions energy: -337.052 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.013 local terms energy: -143.900474 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -436.692362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.692362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.555033 (E_RNA) where: Base-Base interactions energy: -301.241 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.156 local terms energy: -142.158031 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -412.768521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.768521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.042734 (E_RNA) where: Base-Base interactions energy: -278.268 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.745 local terms energy: -136.029424 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -38.782 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -380.253236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.253236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.166524 (E_RNA) where: Base-Base interactions energy: -261.174 where: short stacking energy: -110.420 Base-Backbone interact. energy: 1.003 local terms energy: -123.995745 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. 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: -329.082922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.082922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.077302 (E_RNA) where: Base-Base interactions energy: -217.108 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.867 local terms energy: -113.101739 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -20.733 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -544.080970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129796 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.280 local terms energy: -159.578043 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -523.725091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.725091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997248 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.012 local terms energy: -158.980762 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -42.366 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -516.250750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.250750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.090392 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.528 local terms energy: -159.118328 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -42.817 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -495.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.048315 (E_RNA) where: Base-Base interactions energy: -354.378 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.602 local terms energy: -147.068585 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -482.907660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.907660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396447 (E_RNA) where: Base-Base interactions energy: -350.028 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.619 local terms energy: -138.749222 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -441.699350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.699350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.083755 (E_RNA) where: Base-Base interactions energy: -313.685 where: short stacking energy: -120.936 Base-Backbone interact. energy: -0.264 local terms energy: -135.135330 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -455.412010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.412010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.163519 (E_RNA) where: Base-Base interactions energy: -321.146 where: short stacking energy: -122.843 Base-Backbone interact. energy: -0.661 local terms energy: -140.356582 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -417.028983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.028983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.065493 (E_RNA) where: Base-Base interactions energy: -281.149 where: short stacking energy: -123.126 Base-Backbone interact. energy: -1.185 local terms energy: -136.731454 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -34.763 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -395.842756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.842756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.461260 (E_RNA) where: Base-Base interactions energy: -273.705 where: short stacking energy: -107.100 Base-Backbone interact. energy: 2.914 local terms energy: -126.671106 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -29.733 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -342.915500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.915500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.998735 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.557 local terms energy: -108.093140 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -537.846863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.846863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.956939 (E_RNA) where: Base-Base interactions energy: -372.743 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.006 local terms energy: -170.207549 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -50.621 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -529.917211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.917211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.266806 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.739 local terms energy: -161.931398 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -520.695017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.695017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390204 (E_RNA) where: Base-Base interactions energy: -365.095 where: short stacking energy: -156.333 Base-Backbone interact. energy: -1.387 local terms energy: -159.908161 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -507.824844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.824844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.834117 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.780 local terms energy: -154.991441 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -477.874024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.827131 (E_RNA) where: Base-Base interactions energy: -345.449 where: short stacking energy: -128.181 Base-Backbone interact. energy: -1.044 local terms energy: -139.333396 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -37.603 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -454.554445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.554445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.004762 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.205 local terms energy: -156.003463 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -467.878191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.878191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.041652 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.068 local terms energy: -139.167042 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -40.080 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -438.547131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.547131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.852922 (E_RNA) where: Base-Base interactions energy: -311.015 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.283 local terms energy: -134.555384 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -41.103 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -396.397492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.397492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.847040 (E_RNA) where: Base-Base interactions energy: -273.820 where: short stacking energy: -118.478 Base-Backbone interact. energy: -0.846 local terms energy: -124.181041 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -30.253 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -348.283177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.283177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.792503 (E_RNA) where: Base-Base interactions energy: -249.510 where: short stacking energy: -101.622 Base-Backbone interact. energy: 0.314 local terms energy: -104.596356 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -535.892293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.892293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290140 (E_RNA) where: Base-Base interactions energy: -385.453 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.190 local terms energy: -157.646906 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 7.398 (S_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: -522.342970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.342970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627961 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.247 local terms energy: -152.487093 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -46.980 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -502.844611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.844611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.829601 (E_RNA) where: Base-Base interactions energy: -352.673 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.294 local terms energy: -157.862652 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -513.810904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.810904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.076846 (E_RNA) where: Base-Base interactions energy: -374.315 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.288 local terms energy: -145.473627 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -463.144736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.144736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.321299 (E_RNA) where: Base-Base interactions energy: -331.282 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.092 local terms energy: -135.947303 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -39.721 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -478.606117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.606117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.747573 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.687 local terms energy: -133.444696 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -446.406434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.406434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.096601 (E_RNA) where: Base-Base interactions energy: -318.153 where: short stacking energy: -143.134 Base-Backbone interact. energy: 1.351 local terms energy: -135.294787 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -40.210 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -440.456700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.456700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.384565 (E_RNA) where: Base-Base interactions energy: -323.821 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.697 local terms energy: -119.866599 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -36.737 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -390.814671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.386993 (E_RNA) where: Base-Base interactions energy: -279.277 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.132 local terms energy: -112.977936 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -361.148888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.148888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.508243 (E_RNA) where: Base-Base interactions energy: -238.534 where: short stacking energy: -108.549 Base-Backbone interact. energy: -1.092 local terms energy: -126.882836 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -527.507362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.507362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.659670 (E_RNA) where: Base-Base interactions energy: -368.331 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.509 local terms energy: -166.819544 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -521.598529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.709097 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.096 local terms energy: -157.040215 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -51.018 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -524.340456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.340456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.728421 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.080 local terms energy: -156.495227 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -510.023149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.023149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.345206 (E_RNA) where: Base-Base interactions energy: -360.785 where: short stacking energy: -135.909 Base-Backbone interact. energy: -0.950 local terms energy: -152.610129 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -487.985495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.985495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.037150 (E_RNA) where: Base-Base interactions energy: -341.555 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.259 local terms energy: -150.223012 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -46.670 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -455.776624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.776624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132642 (E_RNA) where: Base-Base interactions energy: -322.241 where: short stacking energy: -126.710 Base-Backbone interact. energy: -0.085 local terms energy: -138.806622 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -433.566242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.566242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.389027 (E_RNA) where: Base-Base interactions energy: -308.595 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.858 local terms energy: -130.936615 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 6.823 (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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -442.069247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.069247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.946284 (E_RNA) where: Base-Base interactions energy: -321.552 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.658 local terms energy: -123.736362 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -38.698 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -397.195441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.195441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.554074 (E_RNA) where: Base-Base interactions energy: -273.888 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.671 local terms energy: -126.995343 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -31.007 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -337.404557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.404557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.988115 (E_RNA) where: Base-Base interactions energy: -236.966 where: short stacking energy: -92.836 Base-Backbone interact. energy: -0.440 local terms energy: -108.582397 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -16.476 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -532.575373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.575373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.301552 (E_RNA) where: Base-Base interactions energy: -377.773 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.802 local terms energy: -159.727375 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -44.560 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -526.642698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212899 (E_RNA) where: Base-Base interactions energy: -373.053 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.324 local terms energy: -159.835067 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -529.505588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.505588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.587576 (E_RNA) where: Base-Base interactions energy: -379.371 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.128 local terms energy: -155.088257 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -508.942860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.942860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.296036 (E_RNA) where: Base-Base interactions energy: -355.708 where: short stacking energy: -160.608 Base-Backbone interact. energy: -1.107 local terms energy: -157.481016 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -493.255941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.255941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729534 (E_RNA) where: Base-Base interactions energy: -345.229 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.109 local terms energy: -154.392035 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -459.190296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.190296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.097915 (E_RNA) where: Base-Base interactions energy: -323.936 where: short stacking energy: -136.027 Base-Backbone interact. energy: -1.308 local terms energy: -139.853797 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 5.908 (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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -430.335184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.335184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.207736 (E_RNA) where: Base-Base interactions energy: -304.460 where: short stacking energy: -132.174 Base-Backbone interact. energy: -0.560 local terms energy: -133.188253 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -438.258428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.258428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.867533 (E_RNA) where: Base-Base interactions energy: -302.336 where: short stacking energy: -119.821 Base-Backbone interact. energy: 1.466 local terms energy: -143.997314 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -368.949992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.073902 (E_RNA) where: Base-Base interactions energy: -252.262 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.157 local terms energy: -118.654529 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -343.036315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.036315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.039279 (E_RNA) where: Base-Base interactions energy: -238.050 where: short stacking energy: -93.509 Base-Backbone interact. energy: 1.116 local terms energy: -113.104753 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -17.393 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -524.258006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.258006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136087 (E_RNA) where: Base-Base interactions energy: -370.239 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.060 local terms energy: -160.837265 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -506.775459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.775459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.324627 (E_RNA) where: Base-Base interactions energy: -357.120 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.880 local terms energy: -153.325605 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -43.978 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: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -504.377922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.377922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726643 (E_RNA) where: Base-Base interactions energy: -352.700 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.474 local terms energy: -154.552849 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -45.626 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: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -492.674246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.071045 (E_RNA) where: Base-Base interactions energy: -341.908 where: short stacking energy: -148.203 Base-Backbone interact. energy: 0.977 local terms energy: -158.140073 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -44.319 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -492.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.212301 (E_RNA) where: Base-Base interactions energy: -366.004 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.146 local terms energy: -133.062778 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -41.622 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: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -498.070048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272512 (E_RNA) where: Base-Base interactions energy: -348.402 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.059 local terms energy: -155.811156 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.929 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -446.884768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.884768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.054804 (E_RNA) where: Base-Base interactions energy: -312.510 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.908 local terms energy: -139.636963 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -423.696705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.696705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.948349 (E_RNA) where: Base-Base interactions energy: -299.961 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.847 local terms energy: -128.140681 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 5.252 (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: 326 Temperature: 1.300000 Total energy: -386.034799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.034799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.907488 (E_RNA) where: Base-Base interactions energy: -266.422 where: short stacking energy: -101.454 Base-Backbone interact. energy: -0.178 local terms energy: -123.307063 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -29.217 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -336.634028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.634028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.353893 (E_RNA) where: Base-Base interactions energy: -226.648 where: short stacking energy: -91.587 Base-Backbone interact. energy: 1.269 local terms energy: -115.974407 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -525.849786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.793412 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.305 local terms energy: -165.190433 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -46.228 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -522.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.609898 (E_RNA) where: Base-Base interactions energy: -367.317 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.889 local terms energy: -162.403215 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -509.022158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.942543 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.853 local terms energy: -154.276655 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -502.192659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.192659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.294744 (E_RNA) where: Base-Base interactions energy: -345.789 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.146 local terms energy: -160.359564 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -498.092614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.092614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.141332 (E_RNA) where: Base-Base interactions energy: -358.331 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.460 local terms energy: -146.349959 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -43.982 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -472.775509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.775509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261681 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -133.471 Base-Backbone interact. energy: -1.220 local terms energy: -140.594795 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -456.210309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.210309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.720923 (E_RNA) where: Base-Base interactions energy: -312.248 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.281 local terms energy: -147.191633 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -37.475 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -426.544996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.544996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.027634 (E_RNA) where: Base-Base interactions energy: -282.538 where: short stacking energy: -123.143 Base-Backbone interact. energy: -1.477 local terms energy: -143.011866 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -395.819618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.819618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.936339 (E_RNA) where: Base-Base interactions energy: -267.988 where: short stacking energy: -111.699 Base-Backbone interact. energy: 0.128 local terms energy: -130.076997 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -347.737144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.737144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.565727 (E_RNA) where: Base-Base interactions energy: -247.123 where: short stacking energy: -109.246 Base-Backbone interact. energy: 2.326 local terms energy: -111.768291 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 8.829 (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: 328 Temperature: 0.900000 Total energy: -533.980997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.980997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091519 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.333 local terms energy: -166.268496 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -528.107555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830940 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.282 local terms energy: -163.821991 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -49.095 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -529.032883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.032883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520302 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.203 local terms energy: -166.006558 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.178 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -515.270200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.270200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751528 (E_RNA) where: Base-Base interactions energy: -363.119 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.057 local terms energy: -158.574896 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -488.958273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.958273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.600706 (E_RNA) where: Base-Base interactions energy: -353.997 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.190 local terms energy: -138.414156 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 3.642 (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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -457.055794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.055794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.625868 (E_RNA) where: Base-Base interactions energy: -325.773 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.224 local terms energy: -139.628689 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 8.570 (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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -423.978625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.978625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.067135 (E_RNA) where: Base-Base interactions energy: -286.522 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.601 local terms energy: -138.943411 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -446.391934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.391934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.334372 (E_RNA) where: Base-Base interactions energy: -322.576 where: short stacking energy: -140.487 Base-Backbone interact. energy: 0.526 local terms energy: -130.284324 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -394.826096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.826096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.508106 (E_RNA) where: Base-Base interactions energy: -277.390 where: short stacking energy: -113.070 Base-Backbone interact. energy: -1.587 local terms energy: -118.531134 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -25.637 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -346.280477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.280477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.435719 (E_RNA) where: Base-Base interactions energy: -247.099 where: short stacking energy: -101.196 Base-Backbone interact. energy: -0.402 local terms energy: -106.933919 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -541.695909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.695909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.462173 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.056 local terms energy: -159.166521 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.543 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -529.296078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.296078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.418715 (E_RNA) where: Base-Base interactions energy: -372.267 where: short stacking energy: -155.169 Base-Backbone interact. energy: -1.494 local terms energy: -162.658115 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.986 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -519.911707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.911707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626008 (E_RNA) where: Base-Base interactions energy: -366.252 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.373 local terms energy: -159.001083 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -506.469103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.469103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.468015 (E_RNA) where: Base-Base interactions energy: -359.073 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.745 local terms energy: -153.650072 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -463.471767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.471767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.719226 (E_RNA) where: Base-Base interactions energy: -313.573 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.180 local terms energy: -150.966726 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -451.232918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.232918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.189140 (E_RNA) where: Base-Base interactions energy: -323.471 where: short stacking energy: -142.897 Base-Backbone interact. energy: 0.273 local terms energy: -132.990847 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.103 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -445.787388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.787388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.720304 (E_RNA) where: Base-Base interactions energy: -320.722 where: short stacking energy: -132.489 Base-Backbone interact. energy: -0.329 local terms energy: -126.669015 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -433.859531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.859531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.422852 (E_RNA) where: Base-Base interactions energy: -313.921 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.654 local terms energy: -123.848518 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -393.714390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.714390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.213683 (E_RNA) where: Base-Base interactions energy: -266.072 where: short stacking energy: -117.042 Base-Backbone interact. energy: -0.765 local terms energy: -128.377098 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -36.419 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -370.963480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.963480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.110244 (E_RNA) where: Base-Base interactions energy: -252.272 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.778 local terms energy: -120.060234 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -544.591892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.591892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.316182 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.518 local terms energy: -169.406617 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.326 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -533.774114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.774114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.873785 (E_RNA) where: Base-Base interactions energy: -380.789 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.451 local terms energy: -157.634085 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -43.477 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -514.135178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.135178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473171 (E_RNA) where: Base-Base interactions energy: -358.280 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.396 local terms energy: -161.797282 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -513.090018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.090018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516559 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.048 local terms energy: -152.400874 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 7.427 (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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -498.908194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.908194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106287 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.739 local terms energy: -148.605412 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -45.369 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: 330 Temperature: 1.150000 Total energy: -439.157581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.157581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.225321 (E_RNA) where: Base-Base interactions energy: -302.273 where: short stacking energy: -136.652 Base-Backbone interact. energy: 0.309 local terms energy: -139.261257 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -451.667139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.667139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.101775 (E_RNA) where: Base-Base interactions energy: -315.414 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.866 local terms energy: -141.822032 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -424.712684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.712684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.341677 (E_RNA) where: Base-Base interactions energy: -304.000 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.024 local terms energy: -125.317149 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -31.929 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: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -417.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.276391 (E_RNA) where: Base-Base interactions energy: -289.152 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.143 local terms energy: -130.981425 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 3.195 (S_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: 330 Temperature: 1.350000 Total energy: -367.417423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.417423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.613410 (E_RNA) where: Base-Base interactions energy: -254.114 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.762 local terms energy: -114.737928 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -543.489158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.489158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.115121 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -164.585 Base-Backbone interact. energy: 0.321 local terms energy: -169.523155 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -531.378146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.378146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.348791 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.055 local terms energy: -171.951341 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -511.925189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.925189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.840370 (E_RNA) where: Base-Base interactions energy: -352.743 where: short stacking energy: -157.818 Base-Backbone interact. energy: -1.512 local terms energy: -163.585773 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -47.922 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -512.610712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.610712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652095 (E_RNA) where: Base-Base interactions energy: -367.117 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.679 local terms energy: -148.856138 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -509.652318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.652318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.920093 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.877 local terms energy: -152.343361 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -484.473808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.473808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.119734 (E_RNA) where: Base-Base interactions energy: -344.934 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.634 local terms energy: -144.551359 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -44.690 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -441.392263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.392263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.312281 (E_RNA) where: Base-Base interactions energy: -313.370 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.139 local terms energy: -129.803643 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.920 (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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -416.418791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.418791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.343823 (E_RNA) where: Base-Base interactions energy: -303.126 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.938 local terms energy: -121.280439 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 8.925 (S_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: 331 Temperature: 1.300000 Total energy: -414.086248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.086248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.276752 (E_RNA) where: Base-Base interactions energy: -296.013 where: short stacking energy: -127.376 Base-Backbone interact. energy: -0.800 local terms energy: -126.463855 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -383.857249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.798047 (E_RNA) where: Base-Base interactions energy: -271.248 where: short stacking energy: -118.008 Base-Backbone interact. energy: 0.065 local terms energy: -114.615062 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 1.941 (S_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: 332 Temperature: 0.900000 Total energy: -539.489561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.489561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914837 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.291 local terms energy: -165.389954 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -529.575760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.575760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543714 (E_RNA) where: Base-Base interactions energy: -370.994 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.009 local terms energy: -163.540700 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -52.482 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: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -521.382021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.805624 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.106 local terms energy: -154.383452 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -498.930910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.930910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.538014 (E_RNA) where: Base-Base interactions energy: -350.660 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.090 local terms energy: -155.787587 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -474.931406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.931406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.566651 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.283 local terms energy: -146.989536 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -458.669542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.669542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.348666 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.283 local terms energy: -130.328098 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -433.057903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.057903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.371041 (E_RNA) where: Base-Base interactions energy: -295.492 where: short stacking energy: -129.865 Base-Backbone interact. energy: -0.774 local terms energy: -142.105076 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -33.292 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -405.774240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.774240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.924588 (E_RNA) where: Base-Base interactions energy: -283.919 where: short stacking energy: -111.922 Base-Backbone interact. energy: 0.397 local terms energy: -124.402386 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -426.417510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.417510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.598527 (E_RNA) where: Base-Base interactions energy: -295.855 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.148 local terms energy: -135.595443 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -372.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.379992 (E_RNA) where: Base-Base interactions energy: -248.143 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.163 local terms energy: -126.074472 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 1.622 (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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -537.535562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608620 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.248 local terms energy: -158.178177 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -532.408116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.408116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625365 (E_RNA) where: Base-Base interactions energy: -369.279 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.051 local terms energy: -170.295350 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -520.050928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.050928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060107 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.113 local terms energy: -155.081476 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -474.873146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.671195 (E_RNA) where: Base-Base interactions energy: -357.264 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.203 local terms energy: -125.203744 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -485.138989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.138989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025054 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.033 local terms energy: -149.460329 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -458.987875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.987875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.544355 (E_RNA) where: Base-Base interactions energy: -314.161 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.361 local terms energy: -149.022248 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -421.124553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.124553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.005028 (E_RNA) where: Base-Base interactions energy: -288.770 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.270 local terms energy: -136.964572 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -36.090 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -451.578990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.578990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.757627 (E_RNA) where: Base-Base interactions energy: -322.652 where: short stacking energy: -136.881 Base-Backbone interact. energy: -0.207 local terms energy: -136.898952 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -41.713 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -406.998938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.998938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.998958 (E_RNA) where: Base-Base interactions energy: -286.032 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.885 local terms energy: -121.081594 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -24.349 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -352.075397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.075397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.593339 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -92.772 Base-Backbone interact. energy: -0.750 local terms energy: -107.082535 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -17.949 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -542.025338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772479 (E_RNA) where: Base-Base interactions energy: -383.160 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.022 local terms energy: -164.590286 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.142 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: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -527.369682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.369682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.850665 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.694 local terms energy: -162.605622 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -515.626304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.626304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.314709 (E_RNA) where: Base-Base interactions energy: -361.156 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.062 local terms energy: -159.097389 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -505.089166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.089166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.051542 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -144.456 Base-Backbone interact. energy: -1.387 local terms energy: -139.974441 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -43.513 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -477.530444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.530444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.538777 (E_RNA) where: Base-Base interactions energy: -332.358 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.338 local terms energy: -152.842068 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -464.584880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.584880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.913902 (E_RNA) where: Base-Base interactions energy: -322.547 where: short stacking energy: -127.479 Base-Backbone interact. energy: -1.419 local terms energy: -146.947360 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -453.081788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.081788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.400587 (E_RNA) where: Base-Base interactions energy: -311.522 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.026 local terms energy: -148.852245 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -43.194 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -414.362167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.362167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.450912 (E_RNA) where: Base-Base interactions energy: -282.453 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.764 local terms energy: -132.234000 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -33.629 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: 334 Temperature: 1.300000 Total energy: -372.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955639 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.547 local terms energy: -122.205278 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -28.613 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -406.159503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.159503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.781797 (E_RNA) where: Base-Base interactions energy: -279.984 where: short stacking energy: -117.614 Base-Backbone interact. energy: 0.415 local terms energy: -132.212823 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -35.039 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -541.310551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.310551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.596047 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.011 local terms energy: -155.656489 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.975 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -519.472693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.472693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108854 (E_RNA) where: Base-Base interactions energy: -369.507 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.028 local terms energy: -156.574240 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -522.909343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.909343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.259525 (E_RNA) where: Base-Base interactions energy: -370.352 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.129 local terms energy: -156.778675 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 4.350 (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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -474.172058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.172058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.769158 (E_RNA) where: Base-Base interactions energy: -341.713 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.405 local terms energy: -135.651183 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -31.434 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -473.807584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.788933 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.165 local terms energy: -139.971835 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -463.721786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.721786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.608654 (E_RNA) where: Base-Base interactions energy: -321.966 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.669 local terms energy: -147.973811 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -35.035 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: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -477.301704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.301704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.790387 (E_RNA) where: Base-Base interactions energy: -345.615 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.034 local terms energy: -138.140961 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -387.347290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.347290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.197595 (E_RNA) where: Base-Base interactions energy: -267.829 where: short stacking energy: -106.911 Base-Backbone interact. energy: -0.692 local terms energy: -122.676032 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -383.893777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.893777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.897477 (E_RNA) where: Base-Base interactions energy: -262.648 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.593 local terms energy: -122.656033 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 2.004 (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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -402.178534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.178534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.739716 (E_RNA) where: Base-Base interactions energy: -287.568 where: short stacking energy: -105.302 Base-Backbone interact. energy: 0.584 local terms energy: -120.755830 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -539.103975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.103975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663150 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -160.563 Base-Backbone interact. energy: -1.000 local terms energy: -164.172373 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -506.974381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.974381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847840 (E_RNA) where: Base-Base interactions energy: -361.320 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.063 local terms energy: -151.464677 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -43.594 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -523.227741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.227741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308229 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.582 local terms energy: -152.964879 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -44.701 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -493.191530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.191530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.198924 (E_RNA) where: Base-Base interactions energy: -355.337 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.395 local terms energy: -145.466304 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -474.463337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.463337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.807732 (E_RNA) where: Base-Base interactions energy: -328.925 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.871 local terms energy: -151.011534 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -48.059 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -445.899898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.899898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.385974 (E_RNA) where: Base-Base interactions energy: -320.797 where: short stacking energy: -125.266 Base-Backbone interact. energy: -0.227 local terms energy: -133.361949 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 8.486 (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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -480.646344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.646344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.859371 (E_RNA) where: Base-Base interactions energy: -329.151 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.104 local terms energy: -156.603953 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -371.278328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.278328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.768526 (E_RNA) where: Base-Base interactions energy: -252.696 where: short stacking energy: -113.309 Base-Backbone interact. energy: -2.324 local terms energy: -117.748937 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -434.886285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.886285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.174112 (E_RNA) where: Base-Base interactions energy: -304.728 where: short stacking energy: -131.369 Base-Backbone interact. energy: -0.537 local terms energy: -132.909178 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -398.372357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.372357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.617528 (E_RNA) where: Base-Base interactions energy: -269.720 where: short stacking energy: -121.977 Base-Backbone interact. energy: 0.796 local terms energy: -132.693866 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 3.245 (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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -534.350700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.350700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596217 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.188 local terms energy: -156.561711 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -45.447 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -531.940514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.940514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847677 (E_RNA) where: Base-Base interactions energy: -369.064 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.461 local terms energy: -167.322549 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -502.946707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.946707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.273239 (E_RNA) where: Base-Base interactions energy: -352.120 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.142 local terms energy: -156.011533 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -501.355562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.355562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.347860 (E_RNA) where: Base-Base interactions energy: -348.817 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.794 local terms energy: -155.736407 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -46.288 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -479.609406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.609406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242942 (E_RNA) where: Base-Base interactions energy: -328.114 where: short stacking energy: -150.681 Base-Backbone interact. energy: -1.307 local terms energy: -155.822000 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.151 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: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -462.244955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.244955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.378728 (E_RNA) where: Base-Base interactions energy: -321.442 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.105 local terms energy: -146.832042 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -455.194760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.194760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.216773 (E_RNA) where: Base-Base interactions energy: -328.201 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.509 local terms energy: -130.506178 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -456.937781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.701845 (E_RNA) where: Base-Base interactions energy: -325.482 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.122 local terms energy: -139.097199 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -44.811 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -377.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.931458 (E_RNA) where: Base-Base interactions energy: -270.651 where: short stacking energy: -105.718 Base-Backbone interact. energy: -0.466 local terms energy: -110.813570 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -395.326869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.326869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.265323 (E_RNA) where: Base-Base interactions energy: -282.203 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.429 local terms energy: -120.632423 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -538.104589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.161306 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.372 local terms energy: -158.164699 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -47.658 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -529.126708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.126708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912308 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -155.887 Base-Backbone interact. energy: 0.361 local terms energy: -165.283614 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -44.996 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: 338 Temperature: 1.000000 Total energy: -508.457783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.457783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.585495 (E_RNA) where: Base-Base interactions energy: -352.154 where: short stacking energy: -162.426 Base-Backbone interact. energy: -1.381 local terms energy: -160.050514 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -45.342 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -499.425883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.425883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.848131 (E_RNA) where: Base-Base interactions energy: -341.682 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.004 local terms energy: -166.161674 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -454.290744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.290744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.611468 (E_RNA) where: Base-Base interactions energy: -323.602 where: short stacking energy: -136.200 Base-Backbone interact. energy: 0.924 local terms energy: -137.933530 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -40.506 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -454.542461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.542461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.713684 (E_RNA) where: Base-Base interactions energy: -324.925 where: short stacking energy: -132.127 Base-Backbone interact. energy: -0.672 local terms energy: -130.116444 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -448.762977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.762977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.013561 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.196 local terms energy: -140.114372 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -35.173 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -434.376933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.376933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.593450 (E_RNA) where: Base-Base interactions energy: -305.647 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.824 local terms energy: -131.122135 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -394.491274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.491274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.667051 (E_RNA) where: Base-Base interactions energy: -281.126 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.535 local terms energy: -115.005815 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -367.488928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.488928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.791542 (E_RNA) where: Base-Base interactions energy: -264.988 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.550 local terms energy: -102.253890 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -538.215730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197285 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.007 local terms energy: -173.084164 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -527.814034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146184 (E_RNA) where: Base-Base interactions energy: -372.103 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.441 local terms energy: -162.601277 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -53.340 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -520.276824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.276824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.070820 (E_RNA) where: Base-Base interactions energy: -370.865 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.171 local terms energy: -152.035045 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -505.755525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.275046 (E_RNA) where: Base-Base interactions energy: -356.917 where: short stacking energy: -136.989 Base-Backbone interact. energy: 0.268 local terms energy: -153.625661 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -482.988052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.988052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886677 (E_RNA) where: Base-Base interactions energy: -333.148 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.302 local terms energy: -155.436172 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -486.677644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.677644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.815038 (E_RNA) where: Base-Base interactions energy: -348.133 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.078 local terms energy: -144.604434 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -437.508633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.508633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.054275 (E_RNA) where: Base-Base interactions energy: -306.800 where: short stacking energy: -116.858 Base-Backbone interact. energy: -0.209 local terms energy: -136.045903 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -28.890 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -441.359452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.359452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.170212 (E_RNA) where: Base-Base interactions energy: -306.694 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.033 local terms energy: -142.443197 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 7.811 (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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -369.125228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.125228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.606846 (E_RNA) where: Base-Base interactions energy: -255.388 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.334 local terms energy: -114.884255 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -367.913740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.913740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.834942 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.212 local terms energy: -117.348719 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -535.050908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.050908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.052710 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.159 local terms energy: -162.126360 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -540.241942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839846 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.193 local terms energy: -165.712335 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -516.900611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.900611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.851254 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.124 local terms energy: -160.102220 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -479.872221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.872221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.748708 (E_RNA) where: Base-Base interactions energy: -338.315 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.383 local terms energy: -146.050361 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 4.876 (S_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: 340 Temperature: 1.100000 Total energy: -480.127621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.009650 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.322 local terms energy: -140.054700 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -42.569 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -469.790218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.790218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.255404 (E_RNA) where: Base-Base interactions energy: -333.444 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.764 local terms energy: -141.047081 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -431.871291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.871291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.739589 (E_RNA) where: Base-Base interactions energy: -301.273 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.423 local terms energy: -136.043609 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -31.312 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -433.905723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.905723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.499700 (E_RNA) where: Base-Base interactions energy: -294.878 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.881 local terms energy: -141.740296 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -36.454 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -363.055748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.055748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.584717 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -107.657 Base-Backbone interact. energy: -0.139 local terms energy: -107.969616 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. 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: -377.707961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.707961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.592121 (E_RNA) where: Base-Base interactions energy: -244.513 where: short stacking energy: -102.122 Base-Backbone interact. energy: -0.576 local terms energy: -133.503198 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -539.760670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.760670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509945 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.724 local terms energy: -166.206231 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -544.706764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.706764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.353661 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.508 local terms energy: -165.218257 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -45.968 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -531.498747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.498747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611842 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.116 local terms energy: -155.540632 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -44.372 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -502.603513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.603513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.434784 (E_RNA) where: Base-Base interactions energy: -348.834 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.115 local terms energy: -156.486041 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -496.489595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.489595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623416 (E_RNA) where: Base-Base interactions energy: -341.017 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.004 local terms energy: -162.602323 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -477.390659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.390659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.960390 (E_RNA) where: Base-Base interactions energy: -332.733 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.511 local terms energy: -150.716776 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -424.665477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.665477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.166179 (E_RNA) where: Base-Base interactions energy: -299.235 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.087 local terms energy: -131.844299 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -419.810201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.810201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.440045 (E_RNA) where: Base-Base interactions energy: -306.495 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.577 local terms energy: -114.367586 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -357.248424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.248424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433267 (E_RNA) where: Base-Base interactions energy: -256.738 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.004 local terms energy: -103.691933 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -22.004 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -376.704350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.704350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.256373 (E_RNA) where: Base-Base interactions energy: -271.146 where: short stacking energy: -99.219 Base-Backbone interact. energy: -2.793 local terms energy: -109.317924 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -22.838 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: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -522.344739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.344739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.617031 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -151.698 Base-Backbone interact. energy: 0.291 local terms energy: -157.449414 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -45.169 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -518.226774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.226774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608185 (E_RNA) where: Base-Base interactions energy: -363.553 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.035 local terms energy: -159.020489 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -528.181949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.181949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652835 (E_RNA) where: Base-Base interactions energy: -377.176 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.645 local terms energy: -155.831549 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -508.438577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.549927 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.007 local terms energy: -159.128590 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.439 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -485.643231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.643231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.411880 (E_RNA) where: Base-Base interactions energy: -343.390 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.182 local terms energy: -146.840699 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -46.623 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -450.446794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.446794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.104500 (E_RNA) where: Base-Base interactions energy: -311.394 where: short stacking energy: -122.217 Base-Backbone interact. energy: -1.178 local terms energy: -145.532451 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -31.455 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -439.378268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.378268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.270654 (E_RNA) where: Base-Base interactions energy: -316.974 where: short stacking energy: -130.941 Base-Backbone interact. energy: -0.067 local terms energy: -128.230249 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -33.635 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -412.382917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.382917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.373612 (E_RNA) where: Base-Base interactions energy: -281.171 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.061 local terms energy: -133.140974 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -389.029097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.029097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749915 (E_RNA) where: Base-Base interactions energy: -278.172 where: short stacking energy: -111.354 Base-Backbone interact. energy: 0.530 local terms energy: -115.107919 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 3.721 (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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -345.636778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.636778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.983236 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -100.136 Base-Backbone interact. energy: 0.005 local terms energy: -112.858115 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -530.242752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.242752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541296 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.003 local terms energy: -163.135852 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.409 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -525.211142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.211142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.706566 (E_RNA) where: Base-Base interactions energy: -358.771 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.038 local terms energy: -169.896698 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 3.495 (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: 343 Temperature: 1.000000 Total energy: -515.410176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.410176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.873740 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.648 local terms energy: -161.456685 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -488.048725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.048725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.711111 (E_RNA) where: Base-Base interactions energy: -347.441 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.413 local terms energy: -145.857102 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -481.620237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.620237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.340183 (E_RNA) where: Base-Base interactions energy: -331.864 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.141 local terms energy: -157.334483 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 7.720 (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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -452.739562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.739562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891812 (E_RNA) where: Base-Base interactions energy: -326.225 where: short stacking energy: -140.405 Base-Backbone interact. energy: -0.046 local terms energy: -132.620897 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -34.516 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -443.024360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.024360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.765249 (E_RNA) where: Base-Base interactions energy: -325.303 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.059 local terms energy: -121.403957 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -31.241 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -416.925680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.925680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.209493 (E_RNA) where: Base-Base interactions energy: -282.641 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.614 local terms energy: -136.954439 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -381.785312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.785312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.675790 (E_RNA) where: Base-Base interactions energy: -276.117 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.153 local terms energy: -107.406014 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 1.890 (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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -378.477453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.477453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.776603 (E_RNA) where: Base-Base interactions energy: -263.078 where: short stacking energy: -104.856 Base-Backbone interact. energy: -0.350 local terms energy: -116.348879 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -533.001357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002745 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.095 local terms energy: -161.664923 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -527.659207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.659207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.505112 (E_RNA) where: Base-Base interactions energy: -369.384 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.737 local terms energy: -163.383848 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -506.143667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.143667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.482083 (E_RNA) where: Base-Base interactions energy: -357.121 where: short stacking energy: -153.826 Base-Backbone interact. energy: -1.328 local terms energy: -155.033416 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -475.553744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.553744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.218252 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.640 local terms energy: -135.800800 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 3.665 (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: 344 Temperature: 1.100000 Total energy: -475.866279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.866279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.091752 (E_RNA) where: Base-Base interactions energy: -345.818 where: short stacking energy: -134.545 Base-Backbone interact. energy: -1.199 local terms energy: -137.074931 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 8.225 (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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -452.276785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.276785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.276001 (E_RNA) where: Base-Base interactions energy: -322.744 where: short stacking energy: -142.358 Base-Backbone interact. energy: 0.082 local terms energy: -138.613354 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 8.999 (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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -456.073695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.073695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.291957 (E_RNA) where: Base-Base interactions energy: -317.841 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.027 local terms energy: -145.423259 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -41.013 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: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -437.001469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.001469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.273952 (E_RNA) where: Base-Base interactions energy: -312.759 where: short stacking energy: -129.582 Base-Backbone interact. energy: -0.591 local terms energy: -129.923881 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -36.125 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -395.986183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.986183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.977052 (E_RNA) where: Base-Base interactions energy: -285.451 where: short stacking energy: -113.301 Base-Backbone interact. energy: 3.934 local terms energy: -118.459885 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -360.173252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.173252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.259386 (E_RNA) where: Base-Base interactions energy: -246.845 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.588 local terms energy: -113.826867 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -22.320 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -524.089585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.089585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.720154 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.298 local terms energy: -146.461629 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -46.600 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: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -531.851308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.262319 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.092 local terms energy: -159.771721 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -509.303235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.303235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.908026 (E_RNA) where: Base-Base interactions energy: -345.448 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.369 local terms energy: -171.091174 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -492.463433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.463433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.858983 (E_RNA) where: Base-Base interactions energy: -354.177 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.320 local terms energy: -144.362493 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -40.277 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -458.141815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.141815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.125693 (E_RNA) where: Base-Base interactions energy: -329.399 where: short stacking energy: -146.874 Base-Backbone interact. energy: -1.037 local terms energy: -134.689694 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -41.566 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -474.985316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.985316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.122729 (E_RNA) where: Base-Base interactions energy: -335.901 where: short stacking energy: -142.367 Base-Backbone interact. energy: -2.105 local terms energy: -143.116704 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -443.246961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.246961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.486293 (E_RNA) where: Base-Base interactions energy: -301.039 where: short stacking energy: -138.490 Base-Backbone interact. energy: 2.289 local terms energy: -146.736248 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -450.162388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.162388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.089580 (E_RNA) where: Base-Base interactions energy: -336.754 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.145 local terms energy: -119.190979 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -399.652393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.652393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.690897 (E_RNA) where: Base-Base interactions energy: -293.516 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.005 local terms energy: -108.169708 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -349.608173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.608173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.737733 (E_RNA) where: Base-Base interactions energy: -244.169 where: short stacking energy: -95.166 Base-Backbone interact. energy: -0.871 local terms energy: -114.698210 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 10.130 (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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -535.741531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.741531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949263 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -164.916 Base-Backbone interact. energy: -1.282 local terms energy: -168.001476 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -533.464691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.464691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.708278 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.884 local terms energy: -160.646815 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -497.307607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.307607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093072 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.619 local terms energy: -151.830549 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -513.314519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.943445 (E_RNA) where: Base-Base interactions energy: -360.934 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.138 local terms energy: -158.870909 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -46.469 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: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -508.983410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.983410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.823866 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.138 local terms energy: -157.593280 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -45.452 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -482.440345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.440345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330496 (E_RNA) where: Base-Base interactions energy: -346.737 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.388 local terms energy: -141.205145 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -45.204 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -424.295789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.295789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.586126 (E_RNA) where: Base-Base interactions energy: -285.325 where: short stacking energy: -126.059 Base-Backbone interact. energy: -0.702 local terms energy: -140.559365 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -375.690389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.690389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800591 (E_RNA) where: Base-Base interactions energy: -279.829 where: short stacking energy: -107.799 Base-Backbone interact. energy: -1.058 local terms energy: -98.913200 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -19.788 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -413.045771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.045771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.654218 (E_RNA) where: Base-Base interactions energy: -279.703 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.090 local terms energy: -136.861471 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -33.295 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -386.889112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.889112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.484950 (E_RNA) where: Base-Base interactions energy: -271.332 where: short stacking energy: -108.549 Base-Backbone interact. energy: -1.337 local terms energy: -115.816598 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -539.087035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.087035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255652 (E_RNA) where: Base-Base interactions energy: -384.367 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.014 local terms energy: -159.874856 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -528.345334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.345334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.591522 (E_RNA) where: Base-Base interactions energy: -381.466 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.188 local terms energy: -151.937897 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -47.347 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -493.519267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.519267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.814768 (E_RNA) where: Base-Base interactions energy: -348.156 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.514 local terms energy: -151.144788 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -510.795953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.795953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.682701 (E_RNA) where: Base-Base interactions energy: -360.788 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.792 local terms energy: -153.102608 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -505.552341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.552341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.204176 (E_RNA) where: Base-Base interactions energy: -354.145 where: short stacking energy: -136.487 Base-Backbone interact. energy: 1.922 local terms energy: -160.981147 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -46.867 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: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -473.127824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.127824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.427891 (E_RNA) where: Base-Base interactions energy: -328.329 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.055 local terms energy: -153.043680 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -423.989153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.989153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.580015 (E_RNA) where: Base-Base interactions energy: -287.178 where: short stacking energy: -133.198 Base-Backbone interact. energy: -0.034 local terms energy: -139.368242 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -453.731298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.731298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.332943 (E_RNA) where: Base-Base interactions energy: -321.726 where: short stacking energy: -127.466 Base-Backbone interact. energy: -0.090 local terms energy: -137.517090 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 5.602 (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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -370.966939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.966939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.465914 (E_RNA) where: Base-Base interactions energy: -263.102 where: short stacking energy: -111.578 Base-Backbone interact. energy: 0.857 local terms energy: -113.221250 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -392.770501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.770501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.050601 (E_RNA) where: Base-Base interactions energy: -288.717 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.180 local terms energy: -106.153515 where: bonds (distance) C4'-P energy: -6.907 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -542.162476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.162476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.231540 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.261 local terms energy: -170.195343 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -532.249664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.284937 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.853 local terms energy: -163.110971 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -497.650452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.650452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.432507 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.609 local terms energy: -157.756151 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -481.633043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.633043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.394389 (E_RNA) where: Base-Base interactions energy: -327.269 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.018 local terms energy: -158.107364 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -477.397430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.397430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.781724 (E_RNA) where: Base-Base interactions energy: -334.857 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.262 local terms energy: -149.662239 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -475.976735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.976735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.762595 (E_RNA) where: Base-Base interactions energy: -338.359 where: short stacking energy: -131.917 Base-Backbone interact. energy: -1.572 local terms energy: -137.831540 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.786 (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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -467.021938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.021938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.321567 (E_RNA) where: Base-Base interactions energy: -322.227 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.280 local terms energy: -148.814280 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -42.538 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -413.630620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.630620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.515647 (E_RNA) where: Base-Base interactions energy: -297.018 where: short stacking energy: -129.673 Base-Backbone interact. energy: -1.461 local terms energy: -118.036372 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -396.373020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.373020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.828075 (E_RNA) where: Base-Base interactions energy: -278.894 where: short stacking energy: -111.438 Base-Backbone interact. energy: 0.076 local terms energy: -120.010440 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -371.832901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.832901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.292387 (E_RNA) where: Base-Base interactions energy: -278.451 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.930 local terms energy: -92.910950 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -538.808445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.808445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.190784 (E_RNA) where: Base-Base interactions energy: -371.032 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.752 local terms energy: -170.407032 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -525.525693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.525693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.670884 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.148 local terms energy: -158.873689 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.550 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: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -508.343111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.343111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.297975 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.980 local terms energy: -157.386002 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -44.626 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -491.171796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.171796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.358574 (E_RNA) where: Base-Base interactions energy: -335.748 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.303 local terms energy: -159.307529 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.642 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: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -472.959438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.959438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.443846 (E_RNA) where: Base-Base interactions energy: -335.020 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.476 local terms energy: -144.946989 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -40.928 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -473.449802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.449802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.351434 (E_RNA) where: Base-Base interactions energy: -351.761 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.013 local terms energy: -128.577346 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -465.754910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.754910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.143685 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.291 local terms energy: -136.629531 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -36.844 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -372.458439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.458439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.013965 (E_RNA) where: Base-Base interactions energy: -254.516 where: short stacking energy: -109.150 Base-Backbone interact. energy: -1.882 local terms energy: -118.615268 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -363.302663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.302663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.584226 (E_RNA) where: Base-Base interactions energy: -244.516 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.498 local terms energy: -125.570432 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -31.263 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -380.750132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.898443 (E_RNA) where: Base-Base interactions energy: -272.116 where: short stacking energy: -112.709 Base-Backbone interact. energy: -0.833 local terms energy: -109.949865 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -543.178043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233436 (E_RNA) where: Base-Base interactions energy: -384.602 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.995 local terms energy: -161.636024 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -523.627828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.627828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442037 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -157.378 Base-Backbone interact. energy: -1.157 local terms energy: -141.459249 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -499.309753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.309753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.465711 (E_RNA) where: Base-Base interactions energy: -353.112 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.712 local terms energy: -148.642306 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -485.419946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.419946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.360191 (E_RNA) where: Base-Base interactions energy: -338.946 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.023 local terms energy: -153.391024 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.592 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -485.739905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.282966 (E_RNA) where: Base-Base interactions energy: -344.519 where: short stacking energy: -138.197 Base-Backbone interact. energy: -1.008 local terms energy: -146.755230 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.898 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -451.119889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.119889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.913464 (E_RNA) where: Base-Base interactions energy: -319.516 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.065 local terms energy: -138.331714 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -39.114 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -448.426502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.426502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582366 (E_RNA) where: Base-Base interactions energy: -308.263 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.345 local terms energy: -143.974441 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -42.107 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -364.153322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.153322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.112649 (E_RNA) where: Base-Base interactions energy: -250.189 where: short stacking energy: -91.878 Base-Backbone interact. energy: 1.105 local terms energy: -118.028240 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -372.017657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.017657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.351512 (E_RNA) where: Base-Base interactions energy: -260.706 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.252 local terms energy: -113.393324 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -344.123749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.123749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.000438 (E_RNA) where: Base-Base interactions energy: -245.558 where: short stacking energy: -97.838 Base-Backbone interact. energy: -2.323 local terms energy: -103.119800 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -17.584 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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -545.683480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377285 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.172 local terms energy: -161.569232 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.821 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -505.432745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.457871 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -141.973 Base-Backbone interact. energy: -2.416 local terms energy: -163.842165 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -41.865 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -526.761705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.037747 (E_RNA) where: Base-Base interactions energy: -374.535 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.150 local terms energy: -158.352737 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -46.614 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -509.888065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.888065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.758729 (E_RNA) where: Base-Base interactions energy: -362.767 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.110 local terms energy: -152.881617 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -468.431944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.431944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.836781 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.647 local terms energy: -146.425696 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -455.484762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.484762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.366756 (E_RNA) where: Base-Base interactions energy: -322.030 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.131 local terms energy: -138.206362 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -37.171 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -420.400171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.400171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.934454 (E_RNA) where: Base-Base interactions energy: -290.072 where: short stacking energy: -109.684 Base-Backbone interact. energy: -0.833 local terms energy: -131.029125 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -26.711 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -414.799735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.799735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.696217 (E_RNA) where: Base-Base interactions energy: -288.194 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.323 local terms energy: -130.178955 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -35.217 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -375.034165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.034165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114990 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.298 local terms energy: -116.253396 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -23.935 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -347.953359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.953359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.316765 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -105.774 Base-Backbone interact. energy: 1.063 local terms energy: -114.648770 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -25.382 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: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -538.708562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.708562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.333597 (E_RNA) where: Base-Base interactions energy: -383.236 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.387 local terms energy: -160.710582 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.596 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -535.277679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.277679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.872925 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.089 local terms energy: -158.840340 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -501.408231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.408231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967324 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.476 local terms energy: -147.630958 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -478.922341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.922341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.528431 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.120 local terms energy: -150.454035 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -487.820798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.820798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.846887 (E_RNA) where: Base-Base interactions energy: -342.838 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.611 local terms energy: -151.397758 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -501.006850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.006850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.563343 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.245 local terms energy: -148.521792 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -457.431446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.431446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.532206 (E_RNA) where: Base-Base interactions energy: -321.898 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.081 local terms energy: -142.553274 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -414.227328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.227328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.564632 (E_RNA) where: Base-Base interactions energy: -280.844 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.619 local terms energy: -135.101599 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -31.677 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -379.380983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.380983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.907847 (E_RNA) where: Base-Base interactions energy: -264.391 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.590 local terms energy: -117.926258 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -364.211048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.211048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.532376 (E_RNA) where: Base-Base interactions energy: -251.040 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.146 local terms energy: -119.346750 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -27.801 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -538.300712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.288681 (E_RNA) where: Base-Base interactions energy: -391.706 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.100 local terms energy: -152.483246 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -530.322948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.322948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.092852 (E_RNA) where: Base-Base interactions energy: -382.064 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.207 local terms energy: -153.822553 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -486.696218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.696218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.409860 (E_RNA) where: Base-Base interactions energy: -334.240 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.972 local terms energy: -158.197356 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -45.708 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -468.566410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.566410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.571329 (E_RNA) where: Base-Base interactions energy: -319.201 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.211 local terms energy: -154.159232 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -463.831947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.831947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.863411 (E_RNA) where: Base-Base interactions energy: -335.905 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.761 local terms energy: -131.197311 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -41.410 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -481.296782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.296782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.309378 (E_RNA) where: Base-Base interactions energy: -335.244 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.557 local terms energy: -149.508682 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -424.102286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.102286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.140137 (E_RNA) where: Base-Base interactions energy: -297.275 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.171 local terms energy: -132.694219 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -33.308 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -395.991375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.991375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.346707 (E_RNA) where: Base-Base interactions energy: -265.072 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.798 local terms energy: -131.477090 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -379.969255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.969255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.544725 (E_RNA) where: Base-Base interactions energy: -266.459 where: short stacking energy: -107.291 Base-Backbone interact. energy: 2.122 local terms energy: -124.207612 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -23.940 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -372.425194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.425194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.852899 (E_RNA) where: Base-Base interactions energy: -240.041 where: short stacking energy: -104.710 Base-Backbone interact. energy: -0.505 local terms energy: -135.306565 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -31.768 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -541.982476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.711400 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.682 local terms energy: -170.788826 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -47.634 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -534.810792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.810792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.152524 (E_RNA) where: Base-Base interactions energy: -378.868 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.978 local terms energy: -160.306351 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -500.027059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.027059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.422990 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.414 local terms energy: -151.144818 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -500.452141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.452141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249267 (E_RNA) where: Base-Base interactions energy: -347.011 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.371 local terms energy: -156.867113 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -42.697 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -471.299252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.299252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.557232 (E_RNA) where: Base-Base interactions energy: -326.765 where: short stacking energy: -130.394 Base-Backbone interact. energy: 0.207 local terms energy: -147.999151 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -43.119 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -452.691474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.691474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.306650 (E_RNA) where: Base-Base interactions energy: -329.927 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.095 local terms energy: -127.284988 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -444.447843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.447843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.216040 (E_RNA) where: Base-Base interactions energy: -309.470 where: short stacking energy: -128.629 Base-Backbone interact. energy: 0.185 local terms energy: -141.931207 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -393.561793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.561793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.058415 (E_RNA) where: Base-Base interactions energy: -264.004 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.443 local terms energy: -132.611906 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -25.844 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: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -395.223832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.223832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.105992 (E_RNA) where: Base-Base interactions energy: -273.362 where: short stacking energy: -117.693 Base-Backbone interact. energy: -0.119 local terms energy: -122.625519 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -385.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.722696 (E_RNA) where: Base-Base interactions energy: -291.627 where: short stacking energy: -107.920 Base-Backbone interact. energy: 0.331 local terms energy: -98.427305 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -22.077 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -539.704267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.704267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191739 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -169.341 Base-Backbone interact. energy: 0.721 local terms energy: -153.912973 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -533.479371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.479371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.397907 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.346 local terms energy: -164.341763 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -514.332142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.332142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657551 (E_RNA) where: Base-Base interactions energy: -360.554 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.449 local terms energy: -157.654299 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -46.249 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: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -503.130034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.130034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.714952 (E_RNA) where: Base-Base interactions energy: -358.247 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.786 local terms energy: -148.681755 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -41.713 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -480.074367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.074367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.815421 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.025 local terms energy: -148.054057 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -46.862 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: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -466.766319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.766319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.941171 (E_RNA) where: Base-Base interactions energy: -335.984 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.254 local terms energy: -137.702901 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -449.246486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.246486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.824315 (E_RNA) where: Base-Base interactions energy: -311.328 where: short stacking energy: -130.693 Base-Backbone interact. energy: -1.404 local terms energy: -140.091755 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -387.782762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.782762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.285472 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -106.027 Base-Backbone interact. energy: -0.248 local terms energy: -124.532955 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -433.262918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.628186 (E_RNA) where: Base-Base interactions energy: -291.643 where: short stacking energy: -121.284 Base-Backbone interact. energy: -0.439 local terms energy: -148.546405 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 7.365 (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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -401.476747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.476747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.267823 (E_RNA) where: Base-Base interactions energy: -289.448 where: short stacking energy: -116.503 Base-Backbone interact. energy: 2.273 local terms energy: -120.093468 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -29.368 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -551.822220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.822220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699616 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.929 local terms energy: -169.847144 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -534.400931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403491 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.365 local terms energy: -159.130199 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -44.105 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -512.365548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.365548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.946488 (E_RNA) where: Base-Base interactions energy: -356.794 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.132 local terms energy: -160.020522 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.090 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: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -510.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.287752 (E_RNA) where: Base-Base interactions energy: -357.884 where: short stacking energy: -156.941 Base-Backbone interact. energy: -1.103 local terms energy: -159.301114 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -479.336771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.336771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.816781 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -148.928 Base-Backbone interact. energy: -1.562 local terms energy: -150.843225 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -42.390 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: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -460.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.027764 (E_RNA) where: Base-Base interactions energy: -321.850 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.851 local terms energy: -143.326691 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -38.287 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: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -442.479948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.479948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.050959 (E_RNA) where: Base-Base interactions energy: -303.898 where: short stacking energy: -128.804 Base-Backbone interact. energy: -0.146 local terms energy: -146.006525 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.719 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -390.548766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.548766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.889047 (E_RNA) where: Base-Base interactions energy: -275.594 where: short stacking energy: -112.346 Base-Backbone interact. energy: -1.769 local terms energy: -114.525778 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -410.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.260036 (E_RNA) where: Base-Base interactions energy: -298.889 where: short stacking energy: -111.941 Base-Backbone interact. energy: -0.573 local terms energy: -115.797639 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -428.900070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.900070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.566060 (E_RNA) where: Base-Base interactions energy: -306.029 where: short stacking energy: -131.577 Base-Backbone interact. energy: 0.584 local terms energy: -128.120809 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -548.540931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.540931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048052 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.432 local terms energy: -155.927476 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -43.420 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -525.087051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.087051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.012934 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.266 local terms energy: -167.391785 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -530.559403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227094 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.074 local terms energy: -169.475525 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -45.649 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -499.344876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.344876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.740197 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -151.150 Base-Backbone interact. energy: 0.557 local terms energy: -135.674708 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -47.282 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -485.298267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.298267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.362114 (E_RNA) where: Base-Base interactions energy: -349.368 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.677 local terms energy: -141.317800 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -471.549810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.549810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.773941 (E_RNA) where: Base-Base interactions energy: -337.026 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.011 local terms energy: -140.737139 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -427.008890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.008890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.674941 (E_RNA) where: Base-Base interactions energy: -305.687 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.319 local terms energy: -122.668696 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -31.906 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: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -440.682207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.187117 (E_RNA) where: Base-Base interactions energy: -314.647 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.665 local terms energy: -133.875435 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -403.583532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.583532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.259697 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.518 local terms energy: -121.880579 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -28.302 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -395.397422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.397422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.200495 (E_RNA) where: Base-Base interactions energy: -284.406 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.724 local terms energy: -118.070203 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 7.803 (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: 358 Temperature: 0.900000 Total energy: -545.229431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.229431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056643 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -151.825 Base-Backbone interact. energy: 0.046 local terms energy: -169.459630 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.221 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -542.133692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.133692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.370771 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.373 local terms energy: -162.325466 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.024 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -518.435383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.435383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.752445 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.519 local terms energy: -155.028977 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -42.839 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: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -519.562181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.562181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.360423 (E_RNA) where: Base-Base interactions energy: -370.613 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.311 local terms energy: -155.435967 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -481.961613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.961613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.167552 (E_RNA) where: Base-Base interactions energy: -346.863 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.313 local terms energy: -140.991345 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -42.760 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -478.831537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.831537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266753 (E_RNA) where: Base-Base interactions energy: -341.612 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.830 local terms energy: -143.824851 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -434.511770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.511770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.458432 (E_RNA) where: Base-Base interactions energy: -303.657 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.678 local terms energy: -136.123071 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -41.052 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: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -407.196623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.196623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.523682 (E_RNA) where: Base-Base interactions energy: -274.956 where: short stacking energy: -108.682 Base-Backbone interact. energy: 0.092 local terms energy: -135.658839 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -386.484622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.484622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.204581 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -106.730 Base-Backbone interact. energy: -1.145 local terms energy: -121.027653 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -27.801 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -381.571233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.571233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.227748 (E_RNA) where: Base-Base interactions energy: -268.267 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.757 local terms energy: -114.204427 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -545.607049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.607049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863400 (E_RNA) where: Base-Base interactions energy: -380.894 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.409 local terms energy: -169.560422 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -539.292784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.292784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077521 (E_RNA) where: Base-Base interactions energy: -379.479 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.156 local terms energy: -164.441751 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -521.565107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.565107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.637750 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -150.269 Base-Backbone interact. energy: -1.197 local terms energy: -149.687657 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -42.984 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -510.606124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.449809 (E_RNA) where: Base-Base interactions energy: -367.744 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.490 local terms energy: -149.215036 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -452.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.876269 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.058 local terms energy: -134.401176 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.223 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: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -465.868022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.868022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.234627 (E_RNA) where: Base-Base interactions energy: -322.940 where: short stacking energy: -116.221 Base-Backbone interact. energy: 0.216 local terms energy: -146.511362 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -412.141901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.141901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.675478 (E_RNA) where: Base-Base interactions energy: -284.892 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.092 local terms energy: -129.690975 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 2.534 (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: 359 Temperature: 1.250000 Total energy: -439.312484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.312484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.926589 (E_RNA) where: Base-Base interactions energy: -312.570 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.232 local terms energy: -132.124748 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -32.792 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -391.067621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.067621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.962748 (E_RNA) where: Base-Base interactions energy: -270.391 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.129 local terms energy: -122.442382 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -37.743 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -386.183463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.161521 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -108.521 Base-Backbone interact. energy: -0.511 local terms energy: -130.257556 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -537.757251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.757251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109571 (E_RNA) where: Base-Base interactions energy: -372.204 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.178 local terms energy: -170.727665 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -48.249 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -529.811421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.141923 (E_RNA) where: Base-Base interactions energy: -384.622 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.714 local terms energy: -151.806154 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -518.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.695036 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.448 local terms energy: -152.954051 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -46.831 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -500.900940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.900940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.992765 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.388 local terms energy: -157.407079 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -471.802930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.802930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.314079 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.496 local terms energy: -147.054875 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -451.374230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.374230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.818262 (E_RNA) where: Base-Base interactions energy: -322.432 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.484 local terms energy: -135.902366 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -421.671918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.671918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.997261 (E_RNA) where: Base-Base interactions energy: -297.662 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.351 local terms energy: -126.983856 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 3.325 (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: 360 Temperature: 1.250000 Total energy: -423.655536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.655536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.411438 (E_RNA) where: Base-Base interactions energy: -289.495 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.463 local terms energy: -135.453552 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -34.076 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -381.369061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.369061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.847795 (E_RNA) where: Base-Base interactions energy: -253.708 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.203 local terms energy: -130.936966 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -28.903 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: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -383.996956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.996956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.653394 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -103.784 Base-Backbone interact. energy: -0.279 local terms energy: -121.880956 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -538.849169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.849169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785952 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.206 local terms energy: -156.565973 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -44.336 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -532.557700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.557700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030357 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.415 local terms energy: -170.511813 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.183 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -520.677123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.677123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.547359 (E_RNA) where: Base-Base interactions energy: -366.262 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.067 local terms energy: -160.218199 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.623 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: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -489.086453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.086453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.762319 (E_RNA) where: Base-Base interactions energy: -346.107 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.884 local terms energy: -148.772091 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -45.925 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: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -471.807211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.807211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.475026 (E_RNA) where: Base-Base interactions energy: -332.996 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.500 local terms energy: -143.979423 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -448.833975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.833975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541794 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.703 local terms energy: -141.395786 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -35.887 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -450.612344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.612344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.019005 (E_RNA) where: Base-Base interactions energy: -320.609 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.032 local terms energy: -136.377398 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -36.268 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -449.988579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.988579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.989823 (E_RNA) where: Base-Base interactions energy: -323.792 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.186 local terms energy: -134.011906 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 8.001 (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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -390.371032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.658736 (E_RNA) where: Base-Base interactions energy: -269.544 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.230 local terms energy: -125.884760 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -31.854 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: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -402.016907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.016907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.513902 (E_RNA) where: Base-Base interactions energy: -274.142 where: short stacking energy: -100.690 Base-Backbone interact. energy: -0.833 local terms energy: -129.538971 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -27.441 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -532.858507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.858507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.819534 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -156.896 Base-Backbone interact. energy: -1.476 local terms energy: -169.080529 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -535.477306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.477306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449896 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.779 local terms energy: -162.188820 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.531 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -496.875264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.875264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.757216 (E_RNA) where: Base-Base interactions energy: -348.770 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.023 local terms energy: -151.963378 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -42.745 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -495.919017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.919017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.145044 (E_RNA) where: Base-Base interactions energy: -368.877 where: short stacking energy: -152.861 Base-Backbone interact. energy: 0.703 local terms energy: -134.970762 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -45.572 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -475.067954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.067954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.291548 (E_RNA) where: Base-Base interactions energy: -334.378 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.783 local terms energy: -145.130340 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -469.117139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.117139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.572824 (E_RNA) where: Base-Base interactions energy: -335.861 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.100 local terms energy: -139.611660 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -460.629523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.629523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.950375 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.304 local terms energy: -136.133379 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -458.536970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.536970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.479924 (E_RNA) where: Base-Base interactions energy: -332.244 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.964 local terms energy: -132.272447 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -419.286875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.286875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.369280 (E_RNA) where: Base-Base interactions energy: -291.910 where: short stacking energy: -128.441 Base-Backbone interact. energy: 0.927 local terms energy: -131.386411 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -371.661554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.661554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.789707 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -100.908 Base-Backbone interact. energy: 0.159 local terms energy: -127.494884 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -535.158319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.868034 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.030 local terms energy: -157.576994 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -43.859 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -531.915020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.021452 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.980 local terms energy: -158.449580 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -45.236 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -519.275316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.275316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.991421 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.080 local terms energy: -168.439418 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -47.388 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -485.654445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.654445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.905975 (E_RNA) where: Base-Base interactions energy: -333.292 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.681 local terms energy: -157.933005 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -476.606903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.606903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.801434 (E_RNA) where: Base-Base interactions energy: -343.207 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.563 local terms energy: -139.032200 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -40.901 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -472.394477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.394477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.030424 (E_RNA) where: Base-Base interactions energy: -338.728 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.668 local terms energy: -139.633773 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -41.120 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -434.970747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.970747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.007873 (E_RNA) where: Base-Base interactions energy: -316.482 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.652 local terms energy: -125.873325 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 8.037 (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: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -428.067295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.067295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.103364 (E_RNA) where: Base-Base interactions energy: -300.527 where: short stacking energy: -125.500 Base-Backbone interact. energy: -0.947 local terms energy: -129.628803 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -37.546 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -425.529803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.529803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.922363 (E_RNA) where: Base-Base interactions energy: -295.845 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.104 local terms energy: -135.973028 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -361.354372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.218002 (E_RNA) where: Base-Base interactions energy: -259.703 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.398 local terms energy: -103.116898 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -536.286233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.044351 (E_RNA) where: Base-Base interactions energy: -383.182 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.186 local terms energy: -158.676003 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -45.667 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: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -541.597814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084323 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.072 local terms energy: -166.914013 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.794 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: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -499.177146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588851 (E_RNA) where: Base-Base interactions energy: -348.635 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.612 local terms energy: -156.341678 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -39.920 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -507.063987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.063987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.199956 (E_RNA) where: Base-Base interactions energy: -354.453 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.265 local terms energy: -157.482370 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -487.164307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.164307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.328559 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.027 local terms energy: -140.976496 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -475.604317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.604317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.396716 (E_RNA) where: Base-Base interactions energy: -332.969 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.098 local terms energy: -148.330575 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -429.882240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.882240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.531350 (E_RNA) where: Base-Base interactions energy: -304.379 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.617 local terms energy: -126.536028 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -432.171353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.171353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.882063 (E_RNA) where: Base-Base interactions energy: -303.218 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.983 local terms energy: -132.681182 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -31.995 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -426.854172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.854172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.099662 (E_RNA) where: Base-Base interactions energy: -296.975 where: short stacking energy: -129.335 Base-Backbone interact. energy: -1.144 local terms energy: -136.980883 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -385.656374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.656374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.000261 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.141 local terms energy: -128.946995 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -548.259389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521847 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.660 local terms energy: -150.193771 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -532.556957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.423916 (E_RNA) where: Base-Base interactions energy: -375.812 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.144 local terms energy: -161.468006 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -513.186965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.186965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864248 (E_RNA) where: Base-Base interactions energy: -356.550 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.872 local terms energy: -161.441314 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -517.836776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.836776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561682 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -159.279 Base-Backbone interact. energy: 0.716 local terms energy: -155.933584 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -47.472 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -508.487814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.487814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.373100 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.368 local terms energy: -150.576255 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -438.091275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.091275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.286813 (E_RNA) where: Base-Base interactions energy: -294.940 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.270 local terms energy: -146.076860 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -447.173448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.173448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.902280 (E_RNA) where: Base-Base interactions energy: -314.096 where: short stacking energy: -134.833 Base-Backbone interact. energy: -1.175 local terms energy: -137.630943 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -445.033857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.033857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.155003 (E_RNA) where: Base-Base interactions energy: -314.638 where: short stacking energy: -130.282 Base-Backbone interact. energy: -0.197 local terms energy: -137.319532 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 7.121 (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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -420.923554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.923554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.107332 (E_RNA) where: Base-Base interactions energy: -293.030 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.040 local terms energy: -137.037606 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -367.712058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.712058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.265489 (E_RNA) where: Base-Base interactions energy: -253.064 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.061 local terms energy: -117.141030 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -546.714350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.714350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578538 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.896 local terms energy: -166.404803 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -543.833323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821850 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.125 local terms energy: -163.152450 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -48.146 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -516.712428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.712428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.173138 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -159.622 Base-Backbone interact. energy: -2.625 local terms energy: -152.580451 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -46.582 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -497.253537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.253537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.566841 (E_RNA) where: Base-Base interactions energy: -348.241 where: short stacking energy: -153.784 Base-Backbone interact. energy: -1.253 local terms energy: -155.073211 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 7.313 (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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -504.196851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.196851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.355931 (E_RNA) where: Base-Base interactions energy: -365.558 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.738 local terms energy: -145.059681 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -423.249428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.249428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.589201 (E_RNA) where: Base-Base interactions energy: -284.454 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.528 local terms energy: -139.607328 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -438.255060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.255060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.169768 (E_RNA) where: Base-Base interactions energy: -316.684 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.753 local terms energy: -130.733291 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -438.715480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.715480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.112644 (E_RNA) where: Base-Base interactions energy: -309.802 where: short stacking energy: -128.630 Base-Backbone interact. energy: 0.596 local terms energy: -133.907323 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -435.660796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.660796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.023349 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -141.740 Base-Backbone interact. energy: 2.937 local terms energy: -124.517523 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -369.638225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.638225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.324645 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.252 local terms energy: -114.474438 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -545.049245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466167 (E_RNA) where: Base-Base interactions energy: -383.707 where: short stacking energy: -151.958 Base-Backbone interact. energy: 1.298 local terms energy: -168.057124 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -45.703 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -500.091884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.091884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.781005 (E_RNA) where: Base-Base interactions energy: -352.443 where: short stacking energy: -136.704 Base-Backbone interact. energy: -1.185 local terms energy: -150.152725 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -40.531 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -523.192431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.192431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203555 (E_RNA) where: Base-Base interactions energy: -360.158 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.565 local terms energy: -168.480622 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -512.029848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.029848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.775270 (E_RNA) where: Base-Base interactions energy: -368.504 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.868 local terms energy: -149.403508 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -42.573 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: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -489.522810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.522810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.840832 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.077 local terms energy: -148.748002 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -448.428980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.428980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.968718 (E_RNA) where: Base-Base interactions energy: -314.125 where: short stacking energy: -129.826 Base-Backbone interact. energy: -1.197 local terms energy: -139.646432 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -32.918 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -419.618101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.618101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.858754 (E_RNA) where: Base-Base interactions energy: -297.766 where: short stacking energy: -113.220 Base-Backbone interact. energy: 1.297 local terms energy: -126.389727 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -428.811149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.811149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.318625 (E_RNA) where: Base-Base interactions energy: -293.368 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.156 local terms energy: -139.794859 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -37.352 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -448.438510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.438510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.616418 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -133.547 Base-Backbone interact. energy: 0.377 local terms energy: -138.884249 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -392.609752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.609752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.346861 (E_RNA) where: Base-Base interactions energy: -276.116 where: short stacking energy: -106.855 Base-Backbone interact. energy: -0.565 local terms energy: -117.666243 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -23.779 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -526.769464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.769464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.678737 (E_RNA) where: Base-Base interactions energy: -379.857 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.437 local terms energy: -152.384466 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -43.177 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -528.849588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.849588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474196 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.364 local terms energy: -162.919534 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -521.857119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.857119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.083308 (E_RNA) where: Base-Base interactions energy: -368.776 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.735 local terms energy: -159.571631 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -47.810 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -497.082878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.082878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.066807 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.104 local terms energy: -144.847106 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -490.281471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.627680 (E_RNA) where: Base-Base interactions energy: -353.840 where: short stacking energy: -152.964 Base-Backbone interact. energy: 1.212 local terms energy: -144.999577 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -44.754 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -462.562701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.562701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.944284 (E_RNA) where: Base-Base interactions energy: -322.576 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.717 local terms energy: -143.651383 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -36.165 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: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -442.051273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.051273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094416 (E_RNA) where: Base-Base interactions energy: -314.610 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.356 local terms energy: -134.128909 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -417.465885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.465885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.633386 (E_RNA) where: Base-Base interactions energy: -296.442 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.896 local terms energy: -121.295612 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -436.046702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.046702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.318653 (E_RNA) where: Base-Base interactions energy: -305.134 where: short stacking energy: -122.215 Base-Backbone interact. energy: -1.248 local terms energy: -135.935991 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -34.872 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -392.075765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.021328 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.858 local terms energy: -121.605711 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -533.433215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.433215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.548628 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.406 local terms energy: -157.955932 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -534.262380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161891 (E_RNA) where: Base-Base interactions energy: -383.924 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.009 local terms energy: -156.229344 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -525.860643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198744 (E_RNA) where: Base-Base interactions energy: -379.473 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.677 local terms energy: -153.049371 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -514.841055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.797290 (E_RNA) where: Base-Base interactions energy: -353.815 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.957 local terms energy: -165.024874 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -48.687 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: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -450.911663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.911663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.462346 (E_RNA) where: Base-Base interactions energy: -309.741 where: short stacking energy: -140.930 Base-Backbone interact. energy: -0.060 local terms energy: -144.661115 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -37.867 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -479.107173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.107173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.992086 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.007 local terms energy: -154.634733 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -450.990512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.990512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.003536 (E_RNA) where: Base-Base interactions energy: -302.297 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.029 local terms energy: -153.677845 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -412.797014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.797014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.989423 (E_RNA) where: Base-Base interactions energy: -291.518 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.757 local terms energy: -123.714666 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 3.192 (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: 369 Temperature: 1.300000 Total energy: -439.040769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.040769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.936610 (E_RNA) where: Base-Base interactions energy: -307.434 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.843 local terms energy: -136.660348 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -39.539 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -400.681827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.681827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.019110 (E_RNA) where: Base-Base interactions energy: -285.043 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.525 local terms energy: -118.451297 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -549.352464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.737331 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.056 local terms energy: -170.928609 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -536.732756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.732756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.379368 (E_RNA) where: Base-Base interactions energy: -369.460 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.331 local terms energy: -172.588358 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.877 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: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -527.355275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.355275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173052 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.018 local terms energy: -151.073101 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -508.560562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.560562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.254782 (E_RNA) where: Base-Base interactions energy: -360.154 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.351 local terms energy: -154.750539 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -498.767330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.767330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.936796 (E_RNA) where: Base-Base interactions energy: -355.849 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.007 local terms energy: -150.081384 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.046 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -480.557880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.557880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.500458 (E_RNA) where: Base-Base interactions energy: -337.134 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.608 local terms energy: -148.757928 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -434.018713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.018713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.468455 (E_RNA) where: Base-Base interactions energy: -312.150 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.078 local terms energy: -127.240498 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -39.067 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -437.441494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.441494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.102640 (E_RNA) where: Base-Base interactions energy: -317.386 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.371 local terms energy: -126.345753 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -404.468580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.468580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.378133 (E_RNA) where: Base-Base interactions energy: -292.127 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.680 local terms energy: -113.570446 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -348.406117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.406117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.992761 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.372 local terms energy: -106.188003 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -538.501312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.501312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.407234 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.188 local terms energy: -156.880070 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -45.944 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -534.468739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.468739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825571 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.080 local terms energy: -167.261771 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -522.153771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.153771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.798481 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -164.298 Base-Backbone interact. energy: -1.106 local terms energy: -163.962287 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -49.441 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -507.056267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.318453 (E_RNA) where: Base-Base interactions energy: -354.238 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.551 local terms energy: -158.529439 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -45.369 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: 371 Temperature: 1.100000 Total energy: -491.595717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.595717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.855469 (E_RNA) where: Base-Base interactions energy: -352.086 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.615 local terms energy: -144.154457 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -469.746433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.746433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.514037 (E_RNA) where: Base-Base interactions energy: -331.616 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.917 local terms energy: -143.980533 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -452.454762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.454762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.593896 (E_RNA) where: Base-Base interactions energy: -325.406 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.316 local terms energy: -133.871986 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -33.495 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -391.489136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.489136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372123 (E_RNA) where: Base-Base interactions energy: -287.550 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.607 local terms energy: -105.215996 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 1.883 (S_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: 371 Temperature: 1.300000 Total energy: -422.124884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.124884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.307363 (E_RNA) where: Base-Base interactions energy: -296.461 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.302 local terms energy: -130.544193 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -32.729 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -364.464453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.464453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.381762 (E_RNA) where: Base-Base interactions energy: -253.261 where: short stacking energy: -112.295 Base-Backbone interact. energy: -0.438 local terms energy: -112.682371 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -539.538178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207991 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.054 local terms energy: -169.906028 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.635 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -537.532632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.532632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580480 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.895 local terms energy: -163.278994 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -45.718 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -512.231330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.231330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787716 (E_RNA) where: Base-Base interactions energy: -361.032 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.003 local terms energy: -156.752852 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -493.031219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.031219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407395 (E_RNA) where: Base-Base interactions energy: -345.941 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.028 local terms energy: -152.438278 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -494.254108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.823091 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.243 local terms energy: -151.168110 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -465.129214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.129214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.346130 (E_RNA) where: Base-Base interactions energy: -330.435 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.162 local terms energy: -139.748775 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -443.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.693213 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -131.668 Base-Backbone interact. energy: 0.404 local terms energy: -126.312961 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -383.671429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.671429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.893184 (E_RNA) where: Base-Base interactions energy: -262.816 where: short stacking energy: -108.827 Base-Backbone interact. energy: -0.207 local terms energy: -121.870542 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -384.548970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.548970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.087631 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -119.807 Base-Backbone interact. energy: -0.409 local terms energy: -119.356345 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -29.686 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -406.590359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.590359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.561588 (E_RNA) where: Base-Base interactions energy: -291.638 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.404 local terms energy: -122.520022 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -30.048 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -532.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526553 (E_RNA) where: Base-Base interactions energy: -373.364 where: short stacking energy: -150.293 Base-Backbone interact. energy: -1.074 local terms energy: -162.088750 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -542.929848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.929848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074683 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.750 local terms energy: -164.193387 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -514.095211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.095211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.574840 (E_RNA) where: Base-Base interactions energy: -359.173 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.144 local terms energy: -160.257937 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -492.593743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.593743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.160172 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.170 local terms energy: -147.882300 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -47.447 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: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -473.318649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.318649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.057970 (E_RNA) where: Base-Base interactions energy: -331.544 where: short stacking energy: -136.411 Base-Backbone interact. energy: 1.212 local terms energy: -147.725729 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -33.600 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -482.988797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.988797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.405344 (E_RNA) where: Base-Base interactions energy: -354.317 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.513 local terms energy: -134.575852 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -37.243 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -454.032011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.032011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.822911 (E_RNA) where: Base-Base interactions energy: -321.700 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.662 local terms energy: -137.460453 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -38.826 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -378.632382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.279737 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -99.464 Base-Backbone interact. energy: 0.012 local terms energy: -125.870444 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -25.376 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -354.532408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.752954 (E_RNA) where: Base-Base interactions energy: -239.046 where: short stacking energy: -85.684 Base-Backbone interact. energy: -1.331 local terms energy: -116.375938 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -358.577682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.577682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702636 (E_RNA) where: Base-Base interactions energy: -263.931 where: short stacking energy: -103.385 Base-Backbone interact. energy: -0.823 local terms energy: -98.948085 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -20.289 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -535.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.555841 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.511 local terms energy: -158.123185 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -45.853 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: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -520.494767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.494767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.492610 (E_RNA) where: Base-Base interactions energy: -363.436 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.035 local terms energy: -162.020851 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -518.587937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.151634 (E_RNA) where: Base-Base interactions energy: -365.301 where: short stacking energy: -158.160 Base-Backbone interact. energy: 1.309 local terms energy: -158.159301 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -50.341 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -491.009162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.009162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.438685 (E_RNA) where: Base-Base interactions energy: -338.079 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.076 local terms energy: -159.282992 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -477.851427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.851427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.008366 (E_RNA) where: Base-Base interactions energy: -342.270 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.301 local terms energy: -141.437706 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -39.473 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -465.467104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.467104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626957 (E_RNA) where: Base-Base interactions energy: -329.900 where: short stacking energy: -137.027 Base-Backbone interact. energy: -0.631 local terms energy: -139.095521 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.192 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: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -458.564885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.564885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.110619 (E_RNA) where: Base-Base interactions energy: -326.415 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.813 local terms energy: -138.882393 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -46.672 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -372.139344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.139344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.603934 (E_RNA) where: Base-Base interactions energy: -257.875 where: short stacking energy: -100.214 Base-Backbone interact. energy: 0.811 local terms energy: -117.539827 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -353.495637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.495637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.376927 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -104.663 Base-Backbone interact. energy: -1.041 local terms energy: -106.496047 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -371.293453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.293453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.567683 (E_RNA) where: Base-Base interactions energy: -246.185 where: short stacking energy: -108.198 Base-Backbone interact. energy: -0.156 local terms energy: -130.226617 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -543.224728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.210535 (E_RNA) where: Base-Base interactions energy: -391.750 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.741 local terms energy: -154.719182 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -43.838 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -521.681060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.681060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399442 (E_RNA) where: Base-Base interactions energy: -369.014 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.019 local terms energy: -159.366729 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.022 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -510.980857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633984 (E_RNA) where: Base-Base interactions energy: -359.082 where: short stacking energy: -154.266 Base-Backbone interact. energy: -1.066 local terms energy: -157.486394 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -43.811 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -506.619751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.619751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723545 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.005 local terms energy: -160.220672 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -41.987 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -492.766047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.766047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.135599 (E_RNA) where: Base-Base interactions energy: -336.075 where: short stacking energy: -149.899 Base-Backbone interact. energy: 0.298 local terms energy: -161.357864 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.524 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -463.629908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.629908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.740049 (E_RNA) where: Base-Base interactions energy: -333.991 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.699 local terms energy: -135.049367 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 6.110 (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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -422.303140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.303140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.436322 (E_RNA) where: Base-Base interactions energy: -286.224 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.263 local terms energy: -141.949283 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -35.223 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -382.663674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.663674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.382237 (E_RNA) where: Base-Base interactions energy: -275.605 where: short stacking energy: -106.343 Base-Backbone interact. energy: 4.078 local terms energy: -112.854738 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -384.571056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.571056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.626554 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.399 local terms energy: -113.816171 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -357.704504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.704504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.948809 (E_RNA) where: Base-Base interactions energy: -241.864 where: short stacking energy: -98.599 Base-Backbone interact. energy: 0.950 local terms energy: -119.035379 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -530.697572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.697572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.817814 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.192 local terms energy: -153.501958 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -516.226522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.885064 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.266 local terms energy: -157.206863 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -518.737383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.737383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.773690 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.470 local terms energy: -163.097130 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -50.209 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -471.162170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.162170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.164171 (E_RNA) where: Base-Base interactions energy: -326.386 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.182 local terms energy: -151.596081 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -42.921 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -504.624240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.624240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.285350 (E_RNA) where: Base-Base interactions energy: -353.776 where: short stacking energy: -146.170 Base-Backbone interact. energy: 0.194 local terms energy: -156.703227 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -46.807 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -488.969123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.969123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.873762 (E_RNA) where: Base-Base interactions energy: -343.485 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.172 local terms energy: -152.216564 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -46.774 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -448.842441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.842441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512573 (E_RNA) where: Base-Base interactions energy: -313.722 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.277 local terms energy: -143.513498 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 8.670 (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: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -393.927004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.927004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.770140 (E_RNA) where: Base-Base interactions energy: -264.648 where: short stacking energy: -105.552 Base-Backbone interact. energy: -0.287 local terms energy: -131.834911 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -29.609 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -348.931637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.931637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.377338 (E_RNA) where: Base-Base interactions energy: -248.321 where: short stacking energy: -93.367 Base-Backbone interact. energy: 0.032 local terms energy: -105.088822 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -363.427546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.427546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.544176 (E_RNA) where: Base-Base interactions energy: -254.550 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.445 local terms energy: -112.549297 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -27.402 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -539.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938912 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.079 local terms energy: -164.538259 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -524.036661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.036661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.564393 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.681 local terms energy: -154.682606 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -47.454 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -517.735384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.386525 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.221 local terms energy: -156.968441 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -484.757082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.757082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.961008 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.859 local terms energy: -146.540257 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -41.607 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -466.074912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.074912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224040 (E_RNA) where: Base-Base interactions energy: -339.306 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.931 local terms energy: -131.987077 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -472.420170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.420170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.187472 (E_RNA) where: Base-Base interactions energy: -324.159 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.619 local terms energy: -152.409419 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -452.926642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.926642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.252055 (E_RNA) where: Base-Base interactions energy: -316.684 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.818 local terms energy: -139.750783 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -39.008 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -368.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481355 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.435 local terms energy: -120.667353 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 1.352 (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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -399.366546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.366546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.808302 (E_RNA) where: Base-Base interactions energy: -278.157 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.818 local terms energy: -124.833129 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -351.801557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.801557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.203178 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -108.709 Base-Backbone interact. energy: -1.560 local terms energy: -104.601348 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -539.302315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555386 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.982 local terms energy: -167.362404 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.979 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -531.711938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.329025 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.076 local terms energy: -163.495276 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -510.642592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.642592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.562627 (E_RNA) where: Base-Base interactions energy: -355.432 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.347 local terms energy: -160.782910 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -47.916 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: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -510.191655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848241 (E_RNA) where: Base-Base interactions energy: -364.393 where: short stacking energy: -141.442 Base-Backbone interact. energy: -0.054 local terms energy: -151.401297 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -38.372 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -471.198362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.198362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477954 (E_RNA) where: Base-Base interactions energy: -343.302 where: short stacking energy: -144.800 Base-Backbone interact. energy: -0.161 local terms energy: -135.015258 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -456.776361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.776361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.848486 (E_RNA) where: Base-Base interactions energy: -328.027 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.078 local terms energy: -134.742560 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -457.298083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.298083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.366468 (E_RNA) where: Base-Base interactions energy: -325.398 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.407 local terms energy: -138.561766 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -393.818691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.818691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.930050 (E_RNA) where: Base-Base interactions energy: -264.223 where: short stacking energy: -104.729 Base-Backbone interact. energy: -0.138 local terms energy: -132.568912 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -376.076167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.076167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.867117 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.604 local terms energy: -114.171037 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -373.881651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.881651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.484715 (E_RNA) where: Base-Base interactions energy: -261.501 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.634 local terms energy: -113.349206 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 1.603 (S_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: 379 Temperature: 0.900000 Total energy: -541.451529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.180733 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.296 local terms energy: -161.220164 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -518.933596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.933596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983902 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.605 local terms energy: -152.056619 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -42.390 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -518.985457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.985457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.015064 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.530 local terms energy: -153.214640 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -488.027522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.027522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.505151 (E_RNA) where: Base-Base interactions energy: -333.549 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.862 local terms energy: -157.094187 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -36.722 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -484.030072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.030072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.751061 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -135.361 Base-Backbone interact. energy: 0.731 local terms energy: -147.826848 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -459.107664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.107664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723844 (E_RNA) where: Base-Base interactions energy: -325.181 where: short stacking energy: -140.456 Base-Backbone interact. energy: -1.319 local terms energy: -139.223227 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -448.003702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.003702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.661529 (E_RNA) where: Base-Base interactions energy: -337.437 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.483 local terms energy: -117.741443 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -42.658 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -374.971548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.971548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.238931 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -97.037 Base-Backbone interact. energy: -0.657 local terms energy: -131.103275 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -395.313871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.313871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.843756 (E_RNA) where: Base-Base interactions energy: -276.078 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.405 local terms energy: -120.360622 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.310 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -352.547237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.547237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.460723 (E_RNA) where: Base-Base interactions energy: -239.529 where: short stacking energy: -98.859 Base-Backbone interact. energy: -0.293 local terms energy: -117.638823 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -513.438960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.438960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.690300 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.372 local terms energy: -164.754648 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -528.560809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.560809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.056196 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.332 local terms energy: -161.186402 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.281 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -505.571393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.334923 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.458 local terms energy: -146.080663 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -495.647701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.647701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519262 (E_RNA) where: Base-Base interactions energy: -351.352 where: short stacking energy: -151.435 Base-Backbone interact. energy: -0.557 local terms energy: -149.610295 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -44.100 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -485.012905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.012905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287164 (E_RNA) where: Base-Base interactions energy: -333.435 where: short stacking energy: -131.366 Base-Backbone interact. energy: -0.994 local terms energy: -158.857322 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -480.552170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.552170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.186069 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -150.068 Base-Backbone interact. energy: 2.651 local terms energy: -148.430791 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -440.887371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.887371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.541997 (E_RNA) where: Base-Base interactions energy: -306.130 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.223 local terms energy: -140.189057 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -378.832859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.832859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.191965 (E_RNA) where: Base-Base interactions energy: -257.225 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.070 local terms energy: -124.896094 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -25.903 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -354.808663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.808663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.727248 (E_RNA) where: Base-Base interactions energy: -241.295 where: short stacking energy: -96.151 Base-Backbone interact. energy: -1.058 local terms energy: -114.374559 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -19.808 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -357.961588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.961588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.202281 (E_RNA) where: Base-Base interactions energy: -236.872 where: short stacking energy: -93.537 Base-Backbone interact. energy: -0.077 local terms energy: -125.253817 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -534.007019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.007019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.409721 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.003 local terms energy: -172.054095 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.777 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: 381 Temperature: 0.950000 Total energy: -535.505656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.505656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.203348 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.119 local terms energy: -159.160261 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -516.009139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.009139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.647863 (E_RNA) where: Base-Base interactions energy: -363.665 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.066 local terms energy: -158.917010 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.600 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -503.510610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.643958 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.793 local terms energy: -148.728879 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -498.524368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.524368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.165126 (E_RNA) where: Base-Base interactions energy: -344.835 where: short stacking energy: -140.043 Base-Backbone interact. energy: -0.177 local terms energy: -159.153796 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -43.129 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -460.689910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.689910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.197308 (E_RNA) where: Base-Base interactions energy: -327.001 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.026 local terms energy: -139.169701 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -40.360 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -451.143756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.143756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.466582 (E_RNA) where: Base-Base interactions energy: -323.927 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.660 local terms energy: -130.879486 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -388.210799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.210799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.313796 (E_RNA) where: Base-Base interactions energy: -265.287 where: short stacking energy: -111.793 Base-Backbone interact. energy: -0.206 local terms energy: -123.820933 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -23.567 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: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -364.233368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.233368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.787396 (E_RNA) where: Base-Base interactions energy: -256.644 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.109 local terms energy: -110.033998 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -357.229267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.229267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.897684 (E_RNA) where: Base-Base interactions energy: -235.442 where: short stacking energy: -104.678 Base-Backbone interact. energy: 0.306 local terms energy: -123.762096 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -519.870431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.730566 (E_RNA) where: Base-Base interactions energy: -358.186 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.187 local terms energy: -169.358321 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.299 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -530.828434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.828434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.460472 (E_RNA) where: Base-Base interactions energy: -377.453 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.114 local terms energy: -156.893529 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -510.478599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.478599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.650066 (E_RNA) where: Base-Base interactions energy: -356.593 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.194 local terms energy: -158.862902 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 5.171 (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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -498.117761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722905 (E_RNA) where: Base-Base interactions energy: -353.015 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.423 local terms energy: -152.284173 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -492.842939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.145644 (E_RNA) where: Base-Base interactions energy: -360.787 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.301 local terms energy: -138.058137 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -45.237 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -482.926699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.696359 (E_RNA) where: Base-Base interactions energy: -347.086 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.079 local terms energy: -141.531637 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -444.248292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.248292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.476524 (E_RNA) where: Base-Base interactions energy: -327.645 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.772 local terms energy: -124.059203 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -36.280 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -386.183371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.083003 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.458 local terms energy: -119.063337 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -360.726046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.726046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.108781 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.140 local terms energy: -119.760755 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -367.280146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.280146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.701932 (E_RNA) where: Base-Base interactions energy: -252.126 where: short stacking energy: -103.962 Base-Backbone interact. energy: 0.368 local terms energy: -117.944142 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -517.876614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.876614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.750385 (E_RNA) where: Base-Base interactions energy: -356.449 where: short stacking energy: -157.115 Base-Backbone interact. energy: -1.434 local terms energy: -164.867517 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -530.431623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.431623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.578058 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.786 local terms energy: -156.846351 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -512.766102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.766102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.947394 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.596 local terms energy: -166.081566 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -480.611305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.854991 (E_RNA) where: Base-Base interactions energy: -335.671 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.249 local terms energy: -148.935113 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -40.869 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -471.288573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.288573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.074568 (E_RNA) where: Base-Base interactions energy: -323.128 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.219 local terms energy: -154.727469 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -481.960941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.960941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768665 (E_RNA) where: Base-Base interactions energy: -341.808 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.003 local terms energy: -146.957853 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -455.044023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.044023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.938705 (E_RNA) where: Base-Base interactions energy: -325.559 where: short stacking energy: -134.543 Base-Backbone interact. energy: -0.197 local terms energy: -134.182780 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -370.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.018410 (E_RNA) where: Base-Base interactions energy: -263.466 where: short stacking energy: -102.457 Base-Backbone interact. energy: 1.647 local terms energy: -110.198765 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 1.299 (S_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: 383 Temperature: 1.300000 Total energy: -401.986861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.986861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.135769 (E_RNA) where: Base-Base interactions energy: -271.065 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.284 local terms energy: -133.785919 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -358.779193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.779193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.535492 (E_RNA) where: Base-Base interactions energy: -255.340 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.544 local terms energy: -107.651832 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -547.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.660559 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.376 local terms energy: -163.598459 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -522.418217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.418217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.754781 (E_RNA) where: Base-Base interactions energy: -364.343 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.071 local terms energy: -164.340384 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -45.263 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -506.147149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.147149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893065 (E_RNA) where: Base-Base interactions energy: -350.234 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.045 local terms energy: -159.614284 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -482.889779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.889779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.801231 (E_RNA) where: Base-Base interactions energy: -331.058 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.275 local terms energy: -155.468187 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -36.833 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -489.485777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.485777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498133 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.012 local terms energy: -153.255776 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -41.808 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -485.452011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.452011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.674798 (E_RNA) where: Base-Base interactions energy: -344.817 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.091 local terms energy: -146.766970 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -398.788818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.788818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.321691 (E_RNA) where: Base-Base interactions energy: -267.400 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.359 local terms energy: -132.563238 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -432.649917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.649917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279607 (E_RNA) where: Base-Base interactions energy: -311.906 where: short stacking energy: -125.357 Base-Backbone interact. energy: -0.029 local terms energy: -126.345108 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -32.911 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -400.307158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.307158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.513861 (E_RNA) where: Base-Base interactions energy: -263.528 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.557 local terms energy: -138.429008 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -303.878923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.878923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.574512 (E_RNA) where: Base-Base interactions energy: -205.640 where: short stacking energy: -80.163 Base-Backbone interact. energy: -1.281 local terms energy: -100.652908 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -17.330 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -550.498852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.560945 (E_RNA) where: Base-Base interactions energy: -391.871 where: short stacking energy: -162.350 Base-Backbone interact. energy: -1.126 local terms energy: -162.564359 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -45.062 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -526.349416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.349416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.152939 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -164.809 Base-Backbone interact. energy: 2.259 local terms energy: -170.661456 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.673 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: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -492.220483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388582 (E_RNA) where: Base-Base interactions energy: -342.521 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.648 local terms energy: -156.219079 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -43.190 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: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -515.793104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.793104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.756005 (E_RNA) where: Base-Base interactions energy: -359.945 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.831 local terms energy: -161.979656 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -487.970499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.970499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.478414 (E_RNA) where: Base-Base interactions energy: -347.885 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.154 local terms energy: -143.438941 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -478.527820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.527820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.176018 (E_RNA) where: Base-Base interactions energy: -326.706 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.602 local terms energy: -152.867734 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 1.648 (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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -392.563857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.563857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.540784 (E_RNA) where: Base-Base interactions energy: -257.324 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.933 local terms energy: -136.283750 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -423.451359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.451359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.063711 (E_RNA) where: Base-Base interactions energy: -301.659 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.433 local terms energy: -128.970930 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 7.612 (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: 385 Temperature: 1.300000 Total energy: -391.081395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.081395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.919985 (E_RNA) where: Base-Base interactions energy: -260.364 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.918 local terms energy: -130.638003 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -340.711157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.711157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.054281 (E_RNA) where: Base-Base interactions energy: -235.342 where: short stacking energy: -95.578 Base-Backbone interact. energy: -0.554 local terms energy: -110.159120 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -543.497525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.497525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715731 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.481 local terms energy: -156.145478 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -45.499 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -527.903755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.903755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.271118 (E_RNA) where: Base-Base interactions energy: -365.295 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.129 local terms energy: -169.846742 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -515.029824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.029824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627938 (E_RNA) where: Base-Base interactions energy: -363.827 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.335 local terms energy: -154.466130 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -490.272614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.272614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.679146 (E_RNA) where: Base-Base interactions energy: -345.204 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.512 local terms energy: -151.962971 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -491.345658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.345658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.147209 (E_RNA) where: Base-Base interactions energy: -342.161 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.640 local terms energy: -157.346301 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 8.802 (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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -475.289010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.289010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.399021 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.015 local terms energy: -143.192422 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 6.110 (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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -431.168057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.117791 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.459 local terms energy: -128.528832 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -382.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574348 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -98.505 Base-Backbone interact. energy: 0.671 local terms energy: -124.805251 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -377.594417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.594417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.182929 (E_RNA) where: Base-Base interactions energy: -259.867 where: short stacking energy: -110.637 Base-Backbone interact. energy: 0.181 local terms energy: -119.496179 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -366.852181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.852181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.900175 (E_RNA) where: Base-Base interactions energy: -258.327 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.625 local terms energy: -110.947773 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 3.048 (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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -540.924803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.924803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217435 (E_RNA) where: Base-Base interactions energy: -383.890 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.241 local terms energy: -163.085716 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -517.123099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.123099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813714 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.082 local terms energy: -142.099083 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -516.254308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.254308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.343562 (E_RNA) where: Base-Base interactions energy: -361.656 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.099 local terms energy: -160.588638 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -50.756 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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -493.196318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.196318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.722700 (E_RNA) where: Base-Base interactions energy: -356.553 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.872 local terms energy: -142.297981 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -491.102100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.102100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521539 (E_RNA) where: Base-Base interactions energy: -363.169 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.735 local terms energy: -134.617750 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -454.100235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.100235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.807019 (E_RNA) where: Base-Base interactions energy: -311.934 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.092 local terms energy: -146.780507 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -408.684886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.684886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.504175 (E_RNA) where: Base-Base interactions energy: -305.992 where: short stacking energy: -114.315 Base-Backbone interact. energy: 0.139 local terms energy: -110.651296 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -26.045 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -391.657694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.428581 (E_RNA) where: Base-Base interactions energy: -272.450 where: short stacking energy: -132.382 Base-Backbone interact. energy: -0.032 local terms energy: -121.946993 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -374.421141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.421141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.208995 (E_RNA) where: Base-Base interactions energy: -260.033 where: short stacking energy: -105.686 Base-Backbone interact. energy: -1.250 local terms energy: -114.926151 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -359.535870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.535870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.024474 (E_RNA) where: Base-Base interactions energy: -246.394 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.313 local terms energy: -115.317698 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -21.726 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: 388 Temperature: 0.900000 Total energy: -541.742912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.742912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201772 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.050 local terms energy: -156.522896 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -48.101 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: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -541.586940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.804215 (E_RNA) where: Base-Base interactions energy: -379.549 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.048 local terms energy: -168.207482 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -515.887439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.887439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911525 (E_RNA) where: Base-Base interactions energy: -355.883 where: short stacking energy: -160.924 Base-Backbone interact. energy: -1.031 local terms energy: -163.997497 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -43.546 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: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -516.153157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.153157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.101876 (E_RNA) where: Base-Base interactions energy: -360.565 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.588 local terms energy: -158.949394 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -488.398688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.480856 (E_RNA) where: Base-Base interactions energy: -338.923 where: short stacking energy: -140.079 Base-Backbone interact. energy: 0.552 local terms energy: -154.109882 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -43.224 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -501.116113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.116113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.660437 (E_RNA) where: Base-Base interactions energy: -347.274 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.315 local terms energy: -159.071427 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -440.124399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.124399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.432001 (E_RNA) where: Base-Base interactions energy: -307.616 where: short stacking energy: -128.253 Base-Backbone interact. energy: -0.176 local terms energy: -137.640577 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -399.141699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.141699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.898960 (E_RNA) where: Base-Base interactions energy: -272.679 where: short stacking energy: -117.553 Base-Backbone interact. energy: 0.898 local terms energy: -129.117945 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -371.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732921 (E_RNA) where: Base-Base interactions energy: -250.367 where: short stacking energy: -104.910 Base-Backbone interact. energy: -0.759 local terms energy: -124.607522 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -331.183065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.183065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.705884 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -95.578 Base-Backbone interact. energy: -1.776 local terms energy: -98.861297 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -13.371 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -544.465256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955319 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.193 local terms energy: -170.061890 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -532.684712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.684712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652552 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.100 local terms energy: -161.278605 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -42.138 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: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -524.835297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.835297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.312859 (E_RNA) where: Base-Base interactions energy: -368.235 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.357 local terms energy: -162.721196 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -45.366 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -480.174012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.722015 (E_RNA) where: Base-Base interactions energy: -333.792 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.830 local terms energy: -151.100221 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -489.706234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.706234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.580261 (E_RNA) where: Base-Base interactions energy: -344.558 where: short stacking energy: -155.609 Base-Backbone interact. energy: -1.291 local terms energy: -150.731399 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -460.260747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.260747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.382272 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.080 local terms energy: -135.087166 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -444.969274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.969274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.244152 (E_RNA) where: Base-Base interactions energy: -298.041 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.323 local terms energy: -152.880222 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -40.161 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -378.715041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.715041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.247528 (E_RNA) where: Base-Base interactions energy: -262.287 where: short stacking energy: -103.799 Base-Backbone interact. energy: -2.722 local terms energy: -115.238448 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -367.436066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.436066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.994352 (E_RNA) where: Base-Base interactions energy: -249.553 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.344 local terms energy: -123.097698 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -24.254 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: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -351.649866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.649866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.075734 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.609 local terms energy: -114.765696 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -26.212 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -541.600021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.600021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.053363 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.197 local terms energy: -168.969728 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -43.549 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: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -537.891172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.891172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740542 (E_RNA) where: Base-Base interactions energy: -383.188 where: short stacking energy: -150.090 Base-Backbone interact. energy: -1.003 local terms energy: -160.550065 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -45.674 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -524.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.997322 (E_RNA) where: Base-Base interactions energy: -369.485 where: short stacking energy: -150.147 Base-Backbone interact. energy: -1.493 local terms energy: -159.019298 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 5.297 (S_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: 390 Temperature: 1.050000 Total energy: -462.157453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.157453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355702 (E_RNA) where: Base-Base interactions energy: -325.140 where: short stacking energy: -129.433 Base-Backbone interact. energy: -0.073 local terms energy: -142.142970 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -486.771292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.252649 (E_RNA) where: Base-Base interactions energy: -351.127 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.799 local terms energy: -142.326066 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -42.146 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -443.164108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.807196 (E_RNA) where: Base-Base interactions energy: -294.891 where: short stacking energy: -125.048 Base-Backbone interact. energy: -0.130 local terms energy: -154.786259 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -435.905731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.905731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.741868 (E_RNA) where: Base-Base interactions energy: -305.993 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.514 local terms energy: -136.234798 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -398.343591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.343591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.796409 (E_RNA) where: Base-Base interactions energy: -275.847 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.382 local terms energy: -124.567297 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.638 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: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -342.302486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.302486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.928159 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.593 local terms energy: -116.681606 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -359.311900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.311900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.821532 (E_RNA) where: Base-Base interactions energy: -245.324 where: short stacking energy: -103.467 Base-Backbone interact. energy: -0.574 local terms energy: -116.922895 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -542.549586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.549586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103200 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.885 local terms energy: -163.937255 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -42.925 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -529.770968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063422 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.157 local terms energy: -153.450734 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -523.360588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.360588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.753739 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.619 local terms energy: -157.722145 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -502.238249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.238249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.978412 (E_RNA) where: Base-Base interactions energy: -347.250 where: short stacking energy: -151.196 Base-Backbone interact. energy: 0.098 local terms energy: -161.825846 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -46.976 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -478.148851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.822606 (E_RNA) where: Base-Base interactions energy: -344.863 where: short stacking energy: -136.981 Base-Backbone interact. energy: 0.593 local terms energy: -139.551995 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -480.193202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.240542 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.677 local terms energy: -128.659919 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -482.682720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.682720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.668131 (E_RNA) where: Base-Base interactions energy: -342.288 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.066 local terms energy: -148.314452 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -361.796855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.796855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.696947 (E_RNA) where: Base-Base interactions energy: -257.154 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.723 local terms energy: -106.819961 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -26.172 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -388.083229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.083229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.085429 (E_RNA) where: Base-Base interactions energy: -258.861 where: short stacking energy: -104.529 Base-Backbone interact. energy: -0.174 local terms energy: -131.050277 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -348.218945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.218945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.875468 (E_RNA) where: Base-Base interactions energy: -236.521 where: short stacking energy: -96.325 Base-Backbone interact. energy: -0.463 local terms energy: -113.891555 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -15.537 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -549.109789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.109789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.204901 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.450 local terms energy: -160.445504 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -534.189928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.189928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910603 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.164 local terms energy: -154.890220 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -43.683 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -474.901437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.901437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.429741 (E_RNA) where: Base-Base interactions energy: -333.191 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.345 local terms energy: -147.893562 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -40.276 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: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -523.688108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.304814 (E_RNA) where: Base-Base interactions energy: -368.752 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.438 local terms energy: -160.114888 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -470.620257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.620257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.216617 (E_RNA) where: Base-Base interactions energy: -329.543 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.818 local terms energy: -143.855144 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 3.596 (S_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: 392 Temperature: 1.150000 Total energy: -464.102009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.102009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.799248 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.517 local terms energy: -140.286851 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -447.529431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.529431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.072723 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.297 local terms energy: -139.728227 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 7.543 (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: 392 Temperature: 1.250000 Total energy: -367.418218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.418218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.856647 (E_RNA) where: Base-Base interactions energy: -267.094 where: short stacking energy: -110.430 Base-Backbone interact. energy: -1.644 local terms energy: -101.117947 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -22.658 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -391.803727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.803727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.280386 (E_RNA) where: Base-Base interactions energy: -271.999 where: short stacking energy: -118.301 Base-Backbone interact. energy: -0.302 local terms energy: -121.979610 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -349.215844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.215844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909366 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -104.673 Base-Backbone interact. energy: -1.355 local terms energy: -113.131561 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 9.694 (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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -548.692153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.243183 (E_RNA) where: Base-Base interactions energy: -387.254 where: short stacking energy: -154.711 Base-Backbone interact. energy: -1.130 local terms energy: -165.859050 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -45.239 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -530.375748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.375748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.176446 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.755 local terms energy: -162.246941 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -492.275279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.275279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511691 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -150.746 Base-Backbone interact. energy: 0.218 local terms energy: -146.207019 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -502.142318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020785 (E_RNA) where: Base-Base interactions energy: -360.110 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.139 local terms energy: -147.771180 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -42.284 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -478.105642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.105642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.135508 (E_RNA) where: Base-Base interactions energy: -331.500 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.006 local terms energy: -150.629540 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -462.186644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.186644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.262806 (E_RNA) where: Base-Base interactions energy: -323.367 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.034 local terms energy: -145.861624 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -44.131 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -450.872393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.872393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211608 (E_RNA) where: Base-Base interactions energy: -329.662 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.232 local terms energy: -128.318015 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -386.150365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.150365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066233 (E_RNA) where: Base-Base interactions energy: -262.902 where: short stacking energy: -109.557 Base-Backbone interact. energy: -0.683 local terms energy: -124.481467 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -366.795162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.795162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.879179 (E_RNA) where: Base-Base interactions energy: -251.648 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.565 local terms energy: -117.665777 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -17.878 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -361.720231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.720231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.288733 (E_RNA) where: Base-Base interactions energy: -251.292 where: short stacking energy: -103.965 Base-Backbone interact. energy: -0.317 local terms energy: -112.679577 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -18.880 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -555.371539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.371539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140148 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.105 local terms energy: -176.450918 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -529.152201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.152201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670964 (E_RNA) where: Base-Base interactions energy: -372.435 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.714 local terms energy: -162.522096 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -528.877721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091172 (E_RNA) where: Base-Base interactions energy: -370.676 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.747 local terms energy: -163.668090 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -39.971 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -488.287050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.287050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.401484 (E_RNA) where: Base-Base interactions energy: -359.846 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.027 local terms energy: -134.528570 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -38.940 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -473.266928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.352272 (E_RNA) where: Base-Base interactions energy: -329.458 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.001 local terms energy: -148.892851 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -478.792047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.792047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404249 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -135.606 Base-Backbone interact. energy: -0.594 local terms energy: -127.107150 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -436.285791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.285791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.569546 (E_RNA) where: Base-Base interactions energy: -308.507 where: short stacking energy: -128.934 Base-Backbone interact. energy: -1.136 local terms energy: -130.926209 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -33.821 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -435.630895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.630895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.169467 (E_RNA) where: Base-Base interactions energy: -309.475 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.594 local terms energy: -133.100323 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -32.210 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -381.273949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.273949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.943228 (E_RNA) where: Base-Base interactions energy: -263.496 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.582 local terms energy: -118.865548 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 1.669 (S_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: 394 Temperature: 1.350000 Total energy: -357.361589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.361589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.919722 (E_RNA) where: Base-Base interactions energy: -251.645 where: short stacking energy: -106.052 Base-Backbone interact. energy: -1.427 local terms energy: -104.848074 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -552.134840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.134840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841434 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.355 local terms energy: -167.684554 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -522.112395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.112395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.387101 (E_RNA) where: Base-Base interactions energy: -379.449 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.338 local terms energy: -147.599376 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -43.137 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -522.199215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.199215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094608 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -144.755 Base-Backbone interact. energy: 0.665 local terms energy: -158.527763 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -497.368815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.368815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.137971 (E_RNA) where: Base-Base interactions energy: -342.075 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.167 local terms energy: -158.896042 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -482.535662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.535662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.380088 (E_RNA) where: Base-Base interactions energy: -328.934 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.239 local terms energy: -159.207255 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -44.398 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -477.072359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.072359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.775885 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.723 local terms energy: -144.969063 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -439.569501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.569501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.149334 (E_RNA) where: Base-Base interactions energy: -311.818 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.898 local terms energy: -127.433208 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -415.858471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.858471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.147999 (E_RNA) where: Base-Base interactions energy: -281.400 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.163 local terms energy: -136.584537 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -390.636873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.636873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.747199 (E_RNA) where: Base-Base interactions energy: -268.047 where: short stacking energy: -110.654 Base-Backbone interact. energy: -1.053 local terms energy: -123.647443 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 2.110 (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: 395 Temperature: 1.350000 Total energy: -404.191661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.191661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.293362 (E_RNA) where: Base-Base interactions energy: -269.033 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.722 local terms energy: -135.537895 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -534.388551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.993303 (E_RNA) where: Base-Base interactions energy: -380.333 where: short stacking energy: -150.652 Base-Backbone interact. energy: -1.307 local terms energy: -155.352702 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -533.588730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652304 (E_RNA) where: Base-Base interactions energy: -377.356 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.460 local terms energy: -160.836337 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -46.418 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: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -514.294257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.294257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.885373 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.293 local terms energy: -153.430414 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -499.357694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.357694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115422 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.183 local terms energy: -146.410151 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -487.074409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.431045 (E_RNA) where: Base-Base interactions energy: -356.813 where: short stacking energy: -153.320 Base-Backbone interact. energy: 0.567 local terms energy: -138.184827 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -458.102672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.102672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.681924 (E_RNA) where: Base-Base interactions energy: -313.589 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.242 local terms energy: -149.850284 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -41.645 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -443.713074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.713074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.175019 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.345 local terms energy: -139.337865 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -402.186754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.186754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.717020 (E_RNA) where: Base-Base interactions energy: -283.547 where: short stacking energy: -107.080 Base-Backbone interact. energy: -1.233 local terms energy: -122.937535 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -25.041 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -419.905093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.905093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.823198 (E_RNA) where: Base-Base interactions energy: -302.833 where: short stacking energy: -125.110 Base-Backbone interact. energy: -0.419 local terms energy: -122.571550 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -36.714 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -366.115605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.115605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.847017 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -111.097 Base-Backbone interact. energy: -0.882 local terms energy: -118.414370 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -29.100 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -537.410978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.814371 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -153.362 Base-Backbone interact. energy: -1.502 local terms energy: -164.401895 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -45.254 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -531.041761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.041761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007040 (E_RNA) where: Base-Base interactions energy: -379.614 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.641 local terms energy: -158.752038 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -42.484 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: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -511.515526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.515526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006779 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.569 local terms energy: -151.501475 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -507.192380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.954370 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.292 local terms energy: -150.242685 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -467.004387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.004387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160541 (E_RNA) where: Base-Base interactions energy: -337.830 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.273 local terms energy: -133.058013 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -38.636 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -468.754605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.754605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835641 (E_RNA) where: Base-Base interactions energy: -327.565 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.045 local terms energy: -145.225184 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -39.931 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -453.257596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.257596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966200 (E_RNA) where: Base-Base interactions energy: -317.513 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.262 local terms energy: -141.190769 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -43.516 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -404.776212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.776212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.003603 (E_RNA) where: Base-Base interactions energy: -282.212 where: short stacking energy: -122.151 Base-Backbone interact. energy: -0.780 local terms energy: -124.011271 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -443.655994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.655994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.633627 (E_RNA) where: Base-Base interactions energy: -309.468 where: short stacking energy: -134.264 Base-Backbone interact. energy: -0.015 local terms energy: -140.151230 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.862 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -382.514550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.514550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.035726 (E_RNA) where: Base-Base interactions energy: -261.617 where: short stacking energy: -112.826 Base-Backbone interact. energy: -0.688 local terms energy: -121.731037 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -534.055631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.055631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.956730 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -154.680 Base-Backbone interact. energy: 0.633 local terms energy: -169.206670 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -533.486794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.486794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.229379 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.123 local terms energy: -165.110488 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -43.846 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -536.429866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.429866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046470 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.862 local terms energy: -155.726318 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -500.730859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.730859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.133955 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.299 local terms energy: -143.562145 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -45.928 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -480.891637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.018592 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -136.742 Base-Backbone interact. energy: 0.097 local terms energy: -146.571855 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -41.857 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -448.955740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.725324 (E_RNA) where: Base-Base interactions energy: -323.797 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.621 local terms energy: -130.308255 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -442.268214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.268214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.294177 (E_RNA) where: Base-Base interactions energy: -313.704 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.351 local terms energy: -131.238346 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -442.792964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.792964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.582109 (E_RNA) where: Base-Base interactions energy: -304.331 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.481 local terms energy: -141.769927 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -433.868855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.868855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.798033 (E_RNA) where: Base-Base interactions energy: -309.782 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.905 local terms energy: -129.110647 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -379.750263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.750263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.021967 (E_RNA) where: Base-Base interactions energy: -264.053 where: short stacking energy: -110.932 Base-Backbone interact. energy: -1.408 local terms energy: -119.560711 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -541.742906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.742906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006487 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.458 local terms energy: -160.392210 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.378 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -526.218385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.218385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.451927 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -155.834 Base-Backbone interact. energy: 1.514 local terms energy: -156.066869 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -506.060500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.060500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.534817 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.198 local terms energy: -151.534073 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -477.427005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.427005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.701415 (E_RNA) where: Base-Base interactions energy: -334.636 where: short stacking energy: -151.411 Base-Backbone interact. energy: -1.217 local terms energy: -147.848570 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -42.475 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -468.825999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.825999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.450409 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.410 local terms energy: -143.321101 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -37.781 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -445.299426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.299426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.755699 (E_RNA) where: Base-Base interactions energy: -311.962 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.582 local terms energy: -136.211352 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -36.928 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -451.562873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.562873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.135177 (E_RNA) where: Base-Base interactions energy: -309.519 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.066 local terms energy: -142.550136 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -419.223240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.223240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.580540 (E_RNA) where: Base-Base interactions energy: -295.147 where: short stacking energy: -122.911 Base-Backbone interact. energy: -0.760 local terms energy: -127.673833 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -32.472 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -432.669992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.669992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.551959 (E_RNA) where: Base-Base interactions energy: -302.856 where: short stacking energy: -122.947 Base-Backbone interact. energy: -1.360 local terms energy: -132.335650 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -27.979 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -352.027243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.027243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.146076 (E_RNA) where: Base-Base interactions energy: -241.076 where: short stacking energy: -93.984 Base-Backbone interact. energy: 2.047 local terms energy: -119.117086 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 6.119 (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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -537.268055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195791 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.168 local terms energy: -167.285548 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -46.397 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -529.874640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.874640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.379671 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.201 local terms energy: -154.900652 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -509.281957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.281957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.001864 (E_RNA) where: Base-Base interactions energy: -370.590 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.153 local terms energy: -144.259001 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -485.574162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406432 (E_RNA) where: Base-Base interactions energy: -342.341 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.569 local terms energy: -148.496759 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -42.753 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -453.741028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.741028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.160070 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.617 local terms energy: -139.117757 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -486.442508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.748218 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.167 local terms energy: -127.839881 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -44.882 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -460.783068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.783068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037485 (E_RNA) where: Base-Base interactions energy: -326.189 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.054 local terms energy: -139.794508 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -42.451 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -421.582048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.582048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.215807 (E_RNA) where: Base-Base interactions energy: -294.547 where: short stacking energy: -130.283 Base-Backbone interact. energy: -0.266 local terms energy: -129.403058 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -40.811 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -430.187931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.187931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.700184 (E_RNA) where: Base-Base interactions energy: -306.502 where: short stacking energy: -124.908 Base-Backbone interact. energy: -0.255 local terms energy: -130.943371 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -29.549 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -340.839180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.839180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.368735 (E_RNA) where: Base-Base interactions energy: -228.812 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.998 local terms energy: -114.558724 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -23.735 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -547.617672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294150 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.418 local terms energy: -161.766840 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.427 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -542.127701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.127701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.088014 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.320 local terms energy: -162.451723 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 2.960 (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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -496.884403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.884403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779504 (E_RNA) where: Base-Base interactions energy: -350.830 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.132 local terms energy: -152.816989 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -503.399777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.360161 (E_RNA) where: Base-Base interactions energy: -353.584 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.364 local terms energy: -157.411922 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 7.960 (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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -448.744052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.744052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331519 (E_RNA) where: Base-Base interactions energy: -306.534 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.113 local terms energy: -143.684901 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -469.468615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.468615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.567756 (E_RNA) where: Base-Base interactions energy: -333.443 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.603 local terms energy: -141.521931 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -39.591 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -466.608283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.608283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.328887 (E_RNA) where: Base-Base interactions energy: -326.084 where: short stacking energy: -139.098 Base-Backbone interact. energy: -1.495 local terms energy: -145.750156 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -425.231548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.231548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.805076 (E_RNA) where: Base-Base interactions energy: -300.315 where: short stacking energy: -116.942 Base-Backbone interact. energy: 0.297 local terms energy: -128.787460 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -29.426 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -396.116222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.116222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.503711 (E_RNA) where: Base-Base interactions energy: -270.200 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.502 local terms energy: -128.802117 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -345.509450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.704742 (E_RNA) where: Base-Base interactions energy: -240.047 where: short stacking energy: -103.542 Base-Backbone interact. energy: 1.490 local terms energy: -109.147670 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -16.703 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -552.558401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789603 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.193 local terms energy: -161.992545 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.790 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -530.933857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.924842 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -154.195 Base-Backbone interact. energy: -1.165 local terms energy: -163.209389 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -531.294388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.294388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.369769 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.400 local terms energy: -149.521775 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -44.776 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -483.635572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.635572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443779 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -130.442 Base-Backbone interact. energy: -0.048 local terms energy: -155.045446 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -42.611 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -461.171026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.171026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.035473 (E_RNA) where: Base-Base interactions energy: -329.523 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.779 local terms energy: -137.733949 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -428.245768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.245768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.710329 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -111.169 Base-Backbone interact. energy: -1.968 local terms energy: -124.216613 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -22.622 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -467.009737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.009737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.832527 (E_RNA) where: Base-Base interactions energy: -328.337 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.094 local terms energy: -144.401245 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -35.772 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -453.301018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.301018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.263813 (E_RNA) where: Base-Base interactions energy: -319.643 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.627 local terms energy: -138.994162 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -43.270 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -375.314174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.314174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.367235 (E_RNA) where: Base-Base interactions energy: -269.978 where: short stacking energy: -95.335 Base-Backbone interact. energy: -1.065 local terms energy: -105.324428 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -24.937 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -399.414760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.414760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.180154 (E_RNA) where: Base-Base interactions energy: -283.502 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.420 local terms energy: -119.258355 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -29.613 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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -535.566460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.978573 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.412 local terms energy: -165.664838 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -526.379655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.379655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419694 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.781 local terms energy: -158.258658 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.316 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -510.073941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.073941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.376227 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.002 local terms energy: -152.879189 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -476.686380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.686380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.406399 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.088 local terms energy: -145.053980 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 7.720 (S_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: 403 Temperature: 1.100000 Total energy: -472.279894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.279894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703437 (E_RNA) where: Base-Base interactions energy: -331.979 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.075 local terms energy: -144.650291 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -42.859 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: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -436.790904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.790904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.151834 (E_RNA) where: Base-Base interactions energy: -310.126 where: short stacking energy: -129.198 Base-Backbone interact. energy: 0.186 local terms energy: -128.211651 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -29.827 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: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -449.093358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.093358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.884028 (E_RNA) where: Base-Base interactions energy: -306.616 where: short stacking energy: -125.938 Base-Backbone interact. energy: -0.219 local terms energy: -147.049354 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -433.404903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.404903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.030732 (E_RNA) where: Base-Base interactions energy: -311.423 where: short stacking energy: -125.619 Base-Backbone interact. energy: -0.291 local terms energy: -126.316527 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -33.398 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -362.987791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.987791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.017825 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.564 local terms energy: -107.263653 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -28.342 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -378.022650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.022650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.747051 (E_RNA) where: Base-Base interactions energy: -269.402 where: short stacking energy: -104.939 Base-Backbone interact. energy: 3.885 local terms energy: -115.230125 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -532.935011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.935011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.381873 (E_RNA) where: Base-Base interactions energy: -372.512 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.937 local terms energy: -165.932884 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -45.488 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -524.602912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.602912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.456156 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.022 local terms energy: -153.973237 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -510.079230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.079230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.418874 (E_RNA) where: Base-Base interactions energy: -369.476 where: short stacking energy: -145.822 Base-Backbone interact. energy: 2.837 local terms energy: -148.780223 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -481.352000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.352000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.805753 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.040 local terms energy: -145.899982 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -492.566608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.566608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.618710 (E_RNA) where: Base-Base interactions energy: -347.680 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.743 local terms energy: -148.195708 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -38.179 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -460.443926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.443926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.435894 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.699 local terms energy: -147.445103 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -36.573 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -430.705975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.705975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.188844 (E_RNA) where: Base-Base interactions energy: -298.494 where: short stacking energy: -113.052 Base-Backbone interact. energy: -2.679 local terms energy: -136.016570 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -30.646 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -444.947644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.947644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.366563 (E_RNA) where: Base-Base interactions energy: -309.010 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.455 local terms energy: -141.901007 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -38.103 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: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -397.964587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.964587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.517040 (E_RNA) where: Base-Base interactions energy: -273.389 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.102 local terms energy: -126.026205 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -318.796633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.796633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.361278 (E_RNA) where: Base-Base interactions energy: -222.137 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.370 local terms energy: -97.854017 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -4.296 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -540.545697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278937 (E_RNA) where: Base-Base interactions energy: -398.667 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.788 local terms energy: -146.823311 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -42.687 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -544.511399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.511399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846651 (E_RNA) where: Base-Base interactions energy: -380.949 where: short stacking energy: -153.852 Base-Backbone interact. energy: -1.299 local terms energy: -167.597891 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -504.205504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.205504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.694826 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.286 local terms energy: -146.600029 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -493.158037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.158037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.645959 (E_RNA) where: Base-Base interactions energy: -340.234 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.816 local terms energy: -158.596132 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -43.251 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: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -483.301143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.301143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.603236 (E_RNA) where: Base-Base interactions energy: -345.011 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.572 local terms energy: -145.020669 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -436.728381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.728381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.452789 (E_RNA) where: Base-Base interactions energy: -319.825 where: short stacking energy: -110.265 Base-Backbone interact. energy: -2.922 local terms energy: -120.706155 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -20.849 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -438.830942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.830942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.841055 (E_RNA) where: Base-Base interactions energy: -303.876 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.182 local terms energy: -136.783526 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -420.623893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.623893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.603370 (E_RNA) where: Base-Base interactions energy: -302.796 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.361 local terms energy: -123.445692 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -24.704 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -402.907442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.907442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.765245 (E_RNA) where: Base-Base interactions energy: -278.144 where: short stacking energy: -105.392 Base-Backbone interact. energy: 2.405 local terms energy: -129.026269 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -361.904125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.904125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.676369 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.653 local terms energy: -109.308530 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -16.494 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -511.442211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.442211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370711 (E_RNA) where: Base-Base interactions energy: -358.760 where: short stacking energy: -156.314 Base-Backbone interact. energy: 0.204 local terms energy: -159.814623 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -530.090515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.262374 (E_RNA) where: Base-Base interactions energy: -375.153 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.499 local terms energy: -161.609957 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -493.475478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.475478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919582 (E_RNA) where: Base-Base interactions energy: -346.456 where: short stacking energy: -150.350 Base-Backbone interact. energy: -1.324 local terms energy: -151.140104 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -46.161 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: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -509.115719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.115719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.574808 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.259 local terms energy: -150.693410 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -42.602 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: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -480.280977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.280977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768612 (E_RNA) where: Base-Base interactions energy: -328.734 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.048 local terms energy: -154.986678 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -461.031951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.031951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.319300 (E_RNA) where: Base-Base interactions energy: -313.341 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.718 local terms energy: -154.260232 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -431.927361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.927361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.255541 (E_RNA) where: Base-Base interactions energy: -309.885 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.272 local terms energy: -123.098449 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -407.235876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.235876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.052334 (E_RNA) where: Base-Base interactions energy: -285.951 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.545 local terms energy: -124.557068 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -27.918 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -395.666128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.666128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.185480 (E_RNA) where: Base-Base interactions energy: -278.669 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.152 local terms energy: -118.363626 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -377.103110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.103110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.009083 (E_RNA) where: Base-Base interactions energy: -272.606 where: short stacking energy: -109.355 Base-Backbone interact. energy: 1.631 local terms energy: -110.034356 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -24.197 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -519.573979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.573979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.053579 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.577 local terms energy: -166.422192 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -507.291382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.291382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314688 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.283 local terms energy: -152.511426 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -523.135292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.135292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047812 (E_RNA) where: Base-Base interactions energy: -373.172 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.407 local terms energy: -154.469378 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -495.079862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.079862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483572 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.695 local terms energy: -148.711879 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -490.578082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.578082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.178859 (E_RNA) where: Base-Base interactions energy: -349.084 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.541 local terms energy: -145.553909 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -45.516 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -448.777647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.777647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.535777 (E_RNA) where: Base-Base interactions energy: -311.532 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.433 local terms energy: -142.571451 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -39.286 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -438.778363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.778363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.617928 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -127.608 Base-Backbone interact. energy: -0.517 local terms energy: -141.043921 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -438.968011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.968011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.072903 (E_RNA) where: Base-Base interactions energy: -308.810 where: short stacking energy: -122.713 Base-Backbone interact. energy: -1.207 local terms energy: -135.056205 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -427.146805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.146805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.583386 (E_RNA) where: Base-Base interactions energy: -304.161 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.280 local terms energy: -129.142873 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -37.087 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -392.425140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.811920 (E_RNA) where: Base-Base interactions energy: -263.179 where: short stacking energy: -103.597 Base-Backbone interact. energy: -0.199 local terms energy: -130.434292 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -521.215914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.215914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.990266 (E_RNA) where: Base-Base interactions energy: -361.339 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.137 local terms energy: -166.514332 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -515.289586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.289586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.421735 (E_RNA) where: Base-Base interactions energy: -372.501 where: short stacking energy: -159.299 Base-Backbone interact. energy: -1.438 local terms energy: -147.483202 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -514.906409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.906409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922489 (E_RNA) where: Base-Base interactions energy: -357.303 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.681 local terms energy: -162.939048 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -516.828197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.828197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.794888 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.096 local terms energy: -158.683031 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -39.057 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -491.699418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.699418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.015495 (E_RNA) where: Base-Base interactions energy: -349.112 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.054 local terms energy: -148.849269 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -445.651463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.651463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.431528 (E_RNA) where: Base-Base interactions energy: -320.007 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.551 local terms energy: -131.873850 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -439.510950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.510950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.274140 (E_RNA) where: Base-Base interactions energy: -315.634 where: short stacking energy: -122.875 Base-Backbone interact. energy: 0.894 local terms energy: -129.534047 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -394.927265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.927265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.724474 (E_RNA) where: Base-Base interactions energy: -269.222 where: short stacking energy: -107.701 Base-Backbone interact. energy: -0.721 local terms energy: -127.781562 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -30.904 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -393.200061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.200061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.051191 (E_RNA) where: Base-Base interactions energy: -268.931 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.135 local terms energy: -126.986109 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -32.424 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -426.182720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.182720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.904986 (E_RNA) where: Base-Base interactions energy: -287.018 where: short stacking energy: -121.427 Base-Backbone interact. energy: 1.573 local terms energy: -145.460255 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -534.542892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.542892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435236 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.004 local terms energy: -168.790566 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -532.598199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.598199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090413 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.024 local terms energy: -171.140827 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -507.549455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.549455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.830353 (E_RNA) where: Base-Base interactions energy: -351.065 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.424 local terms energy: -160.341043 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -497.361628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.706943 (E_RNA) where: Base-Base interactions energy: -359.377 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.496 local terms energy: -147.833720 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 10.345 (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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -480.439799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.439799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.172296 (E_RNA) where: Base-Base interactions energy: -327.184 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.438 local terms energy: -160.550529 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -447.017820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.017820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.680632 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.327 local terms energy: -126.732192 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -453.967690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.967690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.152514 (E_RNA) where: Base-Base interactions energy: -328.670 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.673 local terms energy: -133.809379 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -419.404029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.404029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.014902 (E_RNA) where: Base-Base interactions energy: -295.119 where: short stacking energy: -129.510 Base-Backbone interact. energy: -0.220 local terms energy: -126.675638 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 2.611 (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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -419.336522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.336522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.023560 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -115.827 Base-Backbone interact. energy: -0.234 local terms energy: -122.562811 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 8.687 (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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -398.008218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.008218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.522444 (E_RNA) where: Base-Base interactions energy: -271.749 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.953 local terms energy: -131.820141 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -522.323292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.323292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.102209 (E_RNA) where: Base-Base interactions energy: -367.651 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.018 local terms energy: -163.433107 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -516.896662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.896662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.352689 (E_RNA) where: Base-Base interactions energy: -354.807 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.043 local terms energy: -167.502813 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -511.642644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.642644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.162754 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.594 local terms energy: -158.738498 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -508.118064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.733053 (E_RNA) where: Base-Base interactions energy: -362.635 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.136 local terms energy: -149.961626 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 4.615 (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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -483.278941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.278941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.200470 (E_RNA) where: Base-Base interactions energy: -344.366 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.084 local terms energy: -144.750423 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -474.178213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.178213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.456275 (E_RNA) where: Base-Base interactions energy: -335.263 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.392 local terms energy: -142.801377 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -436.516575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.516575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.248805 (E_RNA) where: Base-Base interactions energy: -313.959 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.179 local terms energy: -129.110764 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -411.111571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.111571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.767153 (E_RNA) where: Base-Base interactions energy: -289.041 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.109 local terms energy: -123.617547 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -430.265782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.265782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.132519 (E_RNA) where: Base-Base interactions energy: -300.976 where: short stacking energy: -129.283 Base-Backbone interact. energy: -0.317 local terms energy: -133.839051 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -382.621093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.621093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.514100 (E_RNA) where: Base-Base interactions energy: -275.020 where: short stacking energy: -102.286 Base-Backbone interact. energy: 0.785 local terms energy: -111.278627 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -530.607022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.607022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.015359 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.008 local terms energy: -155.132238 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -47.634 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -537.581978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.581978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.809354 (E_RNA) where: Base-Base interactions energy: -379.584 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.747 local terms energy: -162.478194 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -503.500499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.500499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.920700 (E_RNA) where: Base-Base interactions energy: -358.013 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.371 local terms energy: -151.536549 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -492.678358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.678358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887365 (E_RNA) where: Base-Base interactions energy: -345.604 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.010 local terms energy: -153.273287 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -481.898426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.898426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.258945 (E_RNA) where: Base-Base interactions energy: -343.693 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.339 local terms energy: -144.226800 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -425.800697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.800697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.883741 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -126.746 Base-Backbone interact. energy: -0.294 local terms energy: -128.628480 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -451.417037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.417037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.449383 (E_RNA) where: Base-Base interactions energy: -322.576 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.865 local terms energy: -133.007818 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -38.602 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -421.025615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.025615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.357818 (E_RNA) where: Base-Base interactions energy: -300.674 where: short stacking energy: -114.434 Base-Backbone interact. energy: -0.994 local terms energy: -124.690522 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -393.735003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.735003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.613821 (E_RNA) where: Base-Base interactions energy: -265.668 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.988 local terms energy: -128.957476 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -28.633 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -384.624654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.624654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.768984 (E_RNA) where: Base-Base interactions energy: -268.347 where: short stacking energy: -115.344 Base-Backbone interact. energy: 0.123 local terms energy: -118.545000 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -544.057368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.057368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357384 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.091 local terms energy: -175.380975 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -46.230 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -522.525358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.525358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416326 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.094 local terms energy: -153.638101 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -45.300 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -519.972826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.972826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.764975 (E_RNA) where: Base-Base interactions energy: -363.740 where: short stacking energy: -163.574 Base-Backbone interact. energy: -1.055 local terms energy: -161.969709 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.646 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -510.861269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.861269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.134757 (E_RNA) where: Base-Base interactions energy: -357.550 where: short stacking energy: -156.214 Base-Backbone interact. energy: 0.113 local terms energy: -158.697193 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -466.176782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.176782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.507057 (E_RNA) where: Base-Base interactions energy: -325.825 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.326 local terms energy: -145.355722 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -475.222239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.222239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.275443 (E_RNA) where: Base-Base interactions energy: -334.606 where: short stacking energy: -140.977 Base-Backbone interact. energy: -2.295 local terms energy: -143.374405 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -39.279 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: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -422.050294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.050294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.478724 (E_RNA) where: Base-Base interactions energy: -295.204 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.059 local terms energy: -128.215285 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -27.542 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -444.293917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.433725 (E_RNA) where: Base-Base interactions energy: -312.735 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.629 local terms energy: -139.069394 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -395.426205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.426205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.763805 (E_RNA) where: Base-Base interactions energy: -283.516 where: short stacking energy: -112.229 Base-Backbone interact. energy: -0.683 local terms energy: -112.564702 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -30.702 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: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -383.514167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.514167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.671633 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -102.168 Base-Backbone interact. energy: -1.387 local terms energy: -122.036686 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -541.139216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.139216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548216 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.166 local terms energy: -161.691642 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.513 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -513.962320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.962320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.781275 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.079 local terms energy: -145.146842 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -43.544 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: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -514.368439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.368439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.210870 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.485 local terms energy: -161.130485 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -482.973335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.973335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.021946 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -147.593 Base-Backbone interact. energy: 0.209 local terms energy: -137.843824 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -39.789 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: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -478.375765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.375765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.998810 (E_RNA) where: Base-Base interactions energy: -336.108 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.841 local terms energy: -150.049082 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 8.623 (S_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: 413 Temperature: 1.150000 Total energy: -489.555069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.555069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.383788 (E_RNA) where: Base-Base interactions energy: -341.708 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.791 local terms energy: -152.885333 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -44.702 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: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -424.103517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.103517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.336209 (E_RNA) where: Base-Base interactions energy: -287.599 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.098 local terms energy: -137.638943 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -435.970945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.970945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.632680 (E_RNA) where: Base-Base interactions energy: -309.735 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.097 local terms energy: -132.800646 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -35.568 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -391.456228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.141307 (E_RNA) where: Base-Base interactions energy: -280.014 where: short stacking energy: -102.677 Base-Backbone interact. energy: -0.304 local terms energy: -118.823663 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -361.794869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.794869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985450 (E_RNA) where: Base-Base interactions energy: -246.999 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.810 local terms energy: -116.176724 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -528.557013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031188 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.852 local terms energy: -170.367244 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.488 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: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -523.642399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.990952 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.630 local terms energy: -156.832495 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -45.012 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -515.708755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.708755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.606146 (E_RNA) where: Base-Base interactions energy: -363.436 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.126 local terms energy: -157.044151 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -50.104 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: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -467.703685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.703685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.341069 (E_RNA) where: Base-Base interactions energy: -328.724 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.517 local terms energy: -144.100304 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -40.449 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: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -481.171688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.171688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.915315 (E_RNA) where: Base-Base interactions energy: -346.287 where: short stacking energy: -150.680 Base-Backbone interact. energy: -1.146 local terms energy: -140.482592 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -451.367396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.367396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.226592 (E_RNA) where: Base-Base interactions energy: -315.741 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.297 local terms energy: -142.188524 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -43.161 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -452.836186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.836186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.681665 (E_RNA) where: Base-Base interactions energy: -328.255 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.711 local terms energy: -129.715210 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -39.467 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -426.902533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.840315 (E_RNA) where: Base-Base interactions energy: -294.981 where: short stacking energy: -125.257 Base-Backbone interact. energy: -0.019 local terms energy: -133.841269 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -409.529350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.529350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.939981 (E_RNA) where: Base-Base interactions energy: -294.308 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.921 local terms energy: -120.710879 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -35.030 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -385.825340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.825340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.900121 (E_RNA) where: Base-Base interactions energy: -264.195 where: short stacking energy: -118.675 Base-Backbone interact. energy: -1.927 local terms energy: -122.778644 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 3.075 (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: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -535.988621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.988621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.878374 (E_RNA) where: Base-Base interactions energy: -374.799 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.228 local terms energy: -166.850664 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -46.563 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -517.895569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.345973 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.010 local terms energy: -167.929985 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -44.898 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: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -502.319328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.004451 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -149.896 Base-Backbone interact. energy: -1.355 local terms energy: -146.331217 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -489.387254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.387254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.905143 (E_RNA) where: Base-Base interactions energy: -347.298 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.044 local terms energy: -148.563150 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.536 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -464.970743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.970743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.105076 (E_RNA) where: Base-Base interactions energy: -326.776 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.564 local terms energy: -144.765697 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -475.080352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.080352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479232 (E_RNA) where: Base-Base interactions energy: -345.535 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.277 local terms energy: -135.667476 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -41.704 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -440.014843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.014843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.113840 (E_RNA) where: Base-Base interactions energy: -301.242 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.217 local terms energy: -145.655218 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -432.514103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.514103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.896551 (E_RNA) where: Base-Base interactions energy: -292.296 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.136 local terms energy: -141.464758 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -402.153755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.153755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.611971 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.128 local terms energy: -140.043559 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -35.957 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -393.959382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.959382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.590160 (E_RNA) where: Base-Base interactions energy: -272.465 where: short stacking energy: -115.962 Base-Backbone interact. energy: -0.479 local terms energy: -124.646507 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 3.631 (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: 416 Temperature: 0.900000 Total energy: -522.930339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.930339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.520069 (E_RNA) where: Base-Base interactions energy: -362.597 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.186 local terms energy: -166.737479 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.487 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -541.469859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658418 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.095 local terms energy: -168.355812 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -508.187067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.187067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739448 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.004 local terms energy: -156.136685 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -488.221566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.221566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428131 (E_RNA) where: Base-Base interactions energy: -343.991 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.011 local terms energy: -149.426420 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -39.004 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -478.609006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.609006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.088248 (E_RNA) where: Base-Base interactions energy: -337.228 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.641 local terms energy: -147.219621 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -41.173 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -444.646789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.646789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.964284 (E_RNA) where: Base-Base interactions energy: -325.919 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.226 local terms energy: -123.819147 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -32.144 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -450.301977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.301977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.334191 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.053 local terms energy: -138.482379 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -417.291766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.291766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.388733 (E_RNA) where: Base-Base interactions energy: -279.014 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.179 local terms energy: -140.196122 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -426.276569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.276569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.354200 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -129.481 Base-Backbone interact. energy: 0.573 local terms energy: -126.304206 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -383.705449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.705449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.103407 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -111.496 Base-Backbone interact. energy: 0.105 local terms energy: -117.765624 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -529.975535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.975535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793432 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -156.356 Base-Backbone interact. energy: -1.915 local terms energy: -164.379326 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -43.794 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: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -544.509615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.509615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.993418 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.152 local terms energy: -163.414212 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -44.825 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -519.837465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.837465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.319888 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -155.259 Base-Backbone interact. energy: -1.257 local terms energy: -158.038302 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -512.986605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.986605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.671368 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.254 local terms energy: -156.105210 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -485.011774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.011774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.835708 (E_RNA) where: Base-Base interactions energy: -345.589 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.088 local terms energy: -147.159031 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 7.824 (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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -448.307153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.307153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696361 (E_RNA) where: Base-Base interactions energy: -313.744 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.072 local terms energy: -139.880480 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -39.086 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -451.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.864533 (E_RNA) where: Base-Base interactions energy: -317.796 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.229 local terms energy: -141.839600 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -416.394102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.394102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.620804 (E_RNA) where: Base-Base interactions energy: -289.729 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.439 local terms energy: -129.452393 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -400.277675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.277675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.866385 (E_RNA) where: Base-Base interactions energy: -268.923 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.169 local terms energy: -132.773862 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -406.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.956523 (E_RNA) where: Base-Base interactions energy: -288.516 where: short stacking energy: -112.156 Base-Backbone interact. energy: -0.178 local terms energy: -124.262531 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -546.115548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869279 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.301 local terms energy: -166.883763 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -525.886608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.886608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.497792 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.655 local terms energy: -146.893418 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -515.271898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.271898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.719511 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.330 local terms energy: -151.136205 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.820 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -490.903257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.903257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.755933 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.122 local terms energy: -141.026362 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.304 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: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -495.460709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.460709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.209681 (E_RNA) where: Base-Base interactions energy: -348.396 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.027 local terms energy: -150.786773 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -483.655486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.655486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.476335 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.109 local terms energy: -132.147955 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -406.692253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.692253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.204578 (E_RNA) where: Base-Base interactions energy: -271.047 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.777 local terms energy: -136.380694 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -37.409 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -444.772041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.772041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029672 (E_RNA) where: Base-Base interactions energy: -311.921 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.270 local terms energy: -135.838641 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -33.893 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: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -438.015268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.015268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.099391 (E_RNA) where: Base-Base interactions energy: -300.554 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.857 local terms energy: -143.688351 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -420.854840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.854840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.704660 (E_RNA) where: Base-Base interactions energy: -304.329 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.409 local terms energy: -123.966541 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -34.350 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -541.171364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532775 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.214 local terms energy: -168.754655 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.620 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -539.413355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.413355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.791116 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -162.441 Base-Backbone interact. energy: -1.050 local terms energy: -158.012396 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -501.224505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.397560 (E_RNA) where: Base-Base interactions energy: -353.907 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.367 local terms energy: -152.123392 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -509.209919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.209919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.216851 (E_RNA) where: Base-Base interactions energy: -361.062 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.957 local terms energy: -153.197823 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -488.843015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.843015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841520 (E_RNA) where: Base-Base interactions energy: -343.063 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.888 local terms energy: -148.889990 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -484.485298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.485298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.691808 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.011 local terms energy: -147.972289 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -431.879256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.879256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.843734 (E_RNA) where: Base-Base interactions energy: -307.624 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.699 local terms energy: -125.520534 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -432.461617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.872098 (E_RNA) where: Base-Base interactions energy: -300.120 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.254 local terms energy: -138.498077 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -35.944 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: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -391.294578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.294578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.176628 (E_RNA) where: Base-Base interactions energy: -283.725 where: short stacking energy: -113.499 Base-Backbone interact. energy: -0.228 local terms energy: -117.223848 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -409.156916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.156916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.681344 (E_RNA) where: Base-Base interactions energy: -288.119 where: short stacking energy: -119.116 Base-Backbone interact. energy: 1.773 local terms energy: -128.334936 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -33.018 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -538.744486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.744486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870154 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.208 local terms energy: -162.562733 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.009 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: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -539.964537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.963916 (E_RNA) where: Base-Base interactions energy: -387.662 where: short stacking energy: -144.158 Base-Backbone interact. energy: 0.492 local terms energy: -155.793644 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 2.999 (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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -521.902145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696016 (E_RNA) where: Base-Base interactions energy: -364.220 where: short stacking energy: -157.593 Base-Backbone interact. energy: 2.460 local terms energy: -164.935222 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -476.419424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.417328 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.351 local terms energy: -144.451486 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -42.444 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -498.037373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.037373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.677825 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.077 local terms energy: -142.644378 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -458.825969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.825969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.794552 (E_RNA) where: Base-Base interactions energy: -318.272 where: short stacking energy: -116.163 Base-Backbone interact. energy: -1.140 local terms energy: -143.382186 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -448.725159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.725159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.493138 (E_RNA) where: Base-Base interactions energy: -306.571 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.542 local terms energy: -144.380830 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -37.466 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -434.548580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.548580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.273648 (E_RNA) where: Base-Base interactions energy: -302.702 where: short stacking energy: -137.686 Base-Backbone interact. energy: -1.297 local terms energy: -132.274337 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -420.275608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.275608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.963394 (E_RNA) where: Base-Base interactions energy: -296.224 where: short stacking energy: -131.735 Base-Backbone interact. energy: 0.228 local terms energy: -128.967748 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -388.932425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.932425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.474200 (E_RNA) where: Base-Base interactions energy: -288.123 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.644 local terms energy: -106.706566 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -32.870 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -548.870746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192214 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.763 local terms energy: -169.440642 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -46.189 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -535.825574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.951537 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.130 local terms energy: -152.510154 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -500.253251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.253251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.683198 (E_RNA) where: Base-Base interactions energy: -348.388 where: short stacking energy: -155.482 Base-Backbone interact. energy: -1.083 local terms energy: -156.212209 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -483.466679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.466679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.462599 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.126 local terms energy: -155.688774 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -462.504769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.504769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.914745 (E_RNA) where: Base-Base interactions energy: -317.080 where: short stacking energy: -134.435 Base-Backbone interact. energy: -1.012 local terms energy: -146.822690 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -40.627 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -441.854017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.854017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.456317 (E_RNA) where: Base-Base interactions energy: -300.856 where: short stacking energy: -134.149 Base-Backbone interact. energy: 0.665 local terms energy: -147.265806 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 5.602 (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: 421 Temperature: 1.200000 Total energy: -441.154457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.154457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.899240 (E_RNA) where: Base-Base interactions energy: -315.302 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.216 local terms energy: -131.381265 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -40.603 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -429.014815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.655629 (E_RNA) where: Base-Base interactions energy: -321.588 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.809 local terms energy: -111.258434 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -434.665778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.665778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.086810 (E_RNA) where: Base-Base interactions energy: -303.255 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.047 local terms energy: -133.785599 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -37.750 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -366.905527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.905527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.243642 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -102.750 Base-Backbone interact. energy: -0.519 local terms energy: -109.556729 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 3.338 (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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -542.344302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156432 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.429 local terms energy: -159.942297 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -542.049888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.049888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504944 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.121 local terms energy: -169.201666 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -494.295698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.295698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358009 (E_RNA) where: Base-Base interactions energy: -343.451 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.056 local terms energy: -157.851160 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -488.308452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.308452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.480997 (E_RNA) where: Base-Base interactions energy: -350.454 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.031 local terms energy: -144.996816 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -41.555 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -490.324030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.324030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.388078 (E_RNA) where: Base-Base interactions energy: -335.942 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.002 local terms energy: -159.443610 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.097 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -457.032513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.032513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.917854 (E_RNA) where: Base-Base interactions energy: -319.138 where: short stacking energy: -134.265 Base-Backbone interact. energy: 1.006 local terms energy: -144.786676 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -37.423 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -443.295808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.295808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.618437 (E_RNA) where: Base-Base interactions energy: -322.548 where: short stacking energy: -135.366 Base-Backbone interact. energy: -1.602 local terms energy: -126.468310 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -412.999810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.999810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.308021 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -127.188 Base-Backbone interact. energy: -0.512 local terms energy: -130.423543 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -33.653 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -398.200732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.200732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.442512 (E_RNA) where: Base-Base interactions energy: -280.011 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.317 local terms energy: -122.114100 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -31.497 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -348.209253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.209253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.791299 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.148 local terms energy: -99.080639 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -539.995519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.995519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788193 (E_RNA) where: Base-Base interactions energy: -388.550 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.501 local terms energy: -157.736652 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -509.875817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.875817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.218350 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -162.376 Base-Backbone interact. energy: -1.043 local terms energy: -156.904284 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -46.110 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -534.896548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.896548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.367933 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.244 local terms energy: -156.215223 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -483.756941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.756941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.037586 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -145.184 Base-Backbone interact. energy: -1.272 local terms energy: -146.133746 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.043 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -473.080827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.080827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.592482 (E_RNA) where: Base-Base interactions energy: -340.427 where: short stacking energy: -136.903 Base-Backbone interact. energy: 0.228 local terms energy: -139.394162 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -482.560511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.560511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619013 (E_RNA) where: Base-Base interactions energy: -335.612 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.094 local terms energy: -150.912980 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.082 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -454.653801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.630590 (E_RNA) where: Base-Base interactions energy: -320.840 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.047 local terms energy: -137.743509 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -40.380 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -429.711425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.711425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.818501 (E_RNA) where: Base-Base interactions energy: -301.936 where: short stacking energy: -127.899 Base-Backbone interact. energy: -0.052 local terms energy: -133.830267 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -452.716570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.716570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016546 (E_RNA) where: Base-Base interactions energy: -311.994 where: short stacking energy: -135.148 Base-Backbone interact. energy: -0.333 local terms energy: -146.689716 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -42.462 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -366.921211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.921211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.381292 (E_RNA) where: Base-Base interactions energy: -260.278 where: short stacking energy: -101.097 Base-Backbone interact. energy: -0.133 local terms energy: -107.970634 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -527.658043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.658043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458879 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.306 local terms energy: -163.735659 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -47.534 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -530.696755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.696755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.127591 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.451 local terms energy: -160.272635 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -525.152850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.152850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.046264 (E_RNA) where: Base-Base interactions energy: -369.328 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.123 local terms energy: -162.594465 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.074 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -490.299745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940766 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -136.731 Base-Backbone interact. energy: 0.904 local terms energy: -151.442166 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -471.774780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.774780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988513 (E_RNA) where: Base-Base interactions energy: -325.868 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.245 local terms energy: -152.875665 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -460.687834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.687834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.791372 (E_RNA) where: Base-Base interactions energy: -327.767 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.275 local terms energy: -137.748875 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -451.816288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.816288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.807609 (E_RNA) where: Base-Base interactions energy: -326.513 where: short stacking energy: -133.903 Base-Backbone interact. energy: -1.720 local terms energy: -129.574319 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -441.464245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.464245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.831549 (E_RNA) where: Base-Base interactions energy: -317.910 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.448 local terms energy: -129.473726 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -437.195049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.195049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.008703 (E_RNA) where: Base-Base interactions energy: -313.232 where: short stacking energy: -130.766 Base-Backbone interact. energy: -0.521 local terms energy: -132.255964 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 8.814 (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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -387.313731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.313731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.405928 (E_RNA) where: Base-Base interactions energy: -273.250 where: short stacking energy: -112.113 Base-Backbone interact. energy: -0.544 local terms energy: -114.611830 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -532.856895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.856895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.482172 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.057 local terms energy: -171.480629 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -45.348 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -533.068436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.068436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.583368 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.217 local terms energy: -159.346652 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -513.958449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.958449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.495177 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.006 local terms energy: -156.820861 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -47.605 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -483.168996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.168996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.287059 (E_RNA) where: Base-Base interactions energy: -339.738 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.050 local terms energy: -149.499262 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -489.308345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.308345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.763077 (E_RNA) where: Base-Base interactions energy: -345.784 where: short stacking energy: -150.738 Base-Backbone interact. energy: -1.256 local terms energy: -148.722475 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -44.506 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -445.200384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.200384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.900503 (E_RNA) where: Base-Base interactions energy: -331.008 where: short stacking energy: -138.390 Base-Backbone interact. energy: -0.417 local terms energy: -120.476204 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -473.755230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.755230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.841356 (E_RNA) where: Base-Base interactions energy: -334.552 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.336 local terms energy: -145.953112 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -437.092285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.092285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.552357 (E_RNA) where: Base-Base interactions energy: -307.793 where: short stacking energy: -139.506 Base-Backbone interact. energy: -1.723 local terms energy: -132.036333 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -34.338 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: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -434.526477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.526477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.510485 (E_RNA) where: Base-Base interactions energy: -309.671 where: short stacking energy: -122.208 Base-Backbone interact. energy: -1.815 local terms energy: -132.024144 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -378.514084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.514084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.953172 (E_RNA) where: Base-Base interactions energy: -266.079 where: short stacking energy: -107.259 Base-Backbone interact. energy: 1.114 local terms energy: -116.987612 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -536.951461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.951461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798685 (E_RNA) where: Base-Base interactions energy: -375.667 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.294 local terms energy: -166.838122 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -45.414 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -518.986178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.986178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.102833 (E_RNA) where: Base-Base interactions energy: -362.393 where: short stacking energy: -163.275 Base-Backbone interact. energy: 0.002 local terms energy: -161.712125 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -515.738514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.738514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.799409 (E_RNA) where: Base-Base interactions energy: -365.003 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.331 local terms energy: -156.465035 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -47.190 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -501.819851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.819851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653103 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -140.307 Base-Backbone interact. energy: -0.984 local terms energy: -152.327737 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -38.030 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -498.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.068730 (E_RNA) where: Base-Base interactions energy: -347.361 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.250 local terms energy: -156.457696 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -43.462 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -457.300764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.300764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.673268 (E_RNA) where: Base-Base interactions energy: -331.278 where: short stacking energy: -136.533 Base-Backbone interact. energy: -0.256 local terms energy: -134.139051 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -36.047 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -463.934189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.934189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.763221 (E_RNA) where: Base-Base interactions energy: -330.181 where: short stacking energy: -134.553 Base-Backbone interact. energy: -1.115 local terms energy: -137.467219 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -40.788 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -461.235800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.235800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.438057 (E_RNA) where: Base-Base interactions energy: -326.012 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.390 local terms energy: -141.036108 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -36.228 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: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -405.401410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.401410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.907058 (E_RNA) where: Base-Base interactions energy: -282.726 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.065 local terms energy: -125.116520 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -364.152745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.152745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.933555 (E_RNA) where: Base-Base interactions energy: -248.295 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.550 local terms energy: -117.089079 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -539.029151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812339 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.302 local terms energy: -149.042803 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -543.194501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240605 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.062 local terms energy: -168.491414 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -45.251 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: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -501.895747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948862 (E_RNA) where: Base-Base interactions energy: -345.796 where: short stacking energy: -142.818 Base-Backbone interact. energy: -1.470 local terms energy: -160.682470 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -46.068 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -491.061460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.061460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.094874 (E_RNA) where: Base-Base interactions energy: -346.048 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.031 local terms energy: -152.016435 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -495.227750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.227750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.590414 (E_RNA) where: Base-Base interactions energy: -338.163 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.035 local terms energy: -164.393143 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.477 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -463.608479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.608479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.529080 (E_RNA) where: Base-Base interactions energy: -327.636 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.214 local terms energy: -141.679594 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -42.465 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -454.287365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.287365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.084683 (E_RNA) where: Base-Base interactions energy: -324.053 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.038 local terms energy: -132.993026 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -39.033 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -436.418694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.418694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.488976 (E_RNA) where: Base-Base interactions energy: -298.175 where: short stacking energy: -132.114 Base-Backbone interact. energy: -1.224 local terms energy: -140.089761 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -442.012371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.012371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.079263 (E_RNA) where: Base-Base interactions energy: -306.077 where: short stacking energy: -127.999 Base-Backbone interact. energy: -1.680 local terms energy: -138.322237 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -352.024485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.024485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.478138 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.197 local terms energy: -102.353020 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -539.732900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138698 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.456 local terms energy: -168.049157 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -511.796885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.796885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.304872 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.052 local terms energy: -161.599669 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.065 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -501.805898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.805898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.105527 (E_RNA) where: Base-Base interactions energy: -353.571 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.479 local terms energy: -154.055141 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.075 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -486.529291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.529291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.189205 (E_RNA) where: Base-Base interactions energy: -345.442 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.602 local terms energy: -146.145147 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -44.550 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -487.975096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.975096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147758 (E_RNA) where: Base-Base interactions energy: -336.415 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.378 local terms energy: -158.354754 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -49.107 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -448.526339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.526339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.497820 (E_RNA) where: Base-Base interactions energy: -326.287 where: short stacking energy: -143.337 Base-Backbone interact. energy: 0.194 local terms energy: -128.404983 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -429.076833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.076833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.226212 (E_RNA) where: Base-Base interactions energy: -300.852 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.241 local terms energy: -130.133599 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 2.149 (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: 428 Temperature: 1.250000 Total energy: -439.171965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.171965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.780419 (E_RNA) where: Base-Base interactions energy: -305.587 where: short stacking energy: -122.753 Base-Backbone interact. energy: -0.212 local terms energy: -137.981633 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -451.037710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.037710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912960 (E_RNA) where: Base-Base interactions energy: -318.083 where: short stacking energy: -138.468 Base-Backbone interact. energy: 1.148 local terms energy: -138.978028 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -42.613 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -361.810133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.810133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.237642 (E_RNA) where: Base-Base interactions energy: -256.435 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.468 local terms energy: -112.334871 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -545.740584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.740584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.041655 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.345 local terms energy: -163.712545 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -47.419 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -517.624778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.143845 (E_RNA) where: Base-Base interactions energy: -352.229 where: short stacking energy: -164.787 Base-Backbone interact. energy: -1.947 local terms energy: -170.967800 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -47.405 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -501.769718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.384072 (E_RNA) where: Base-Base interactions energy: -345.385 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.264 local terms energy: -161.735526 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -44.560 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: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -485.148301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.205331 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.451 local terms energy: -153.697561 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -41.924 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -474.532435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.532435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.503593 (E_RNA) where: Base-Base interactions energy: -328.344 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.114 local terms energy: -154.045637 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -43.256 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: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -457.410062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.410062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.375713 (E_RNA) where: Base-Base interactions energy: -329.218 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.050 local terms energy: -131.108411 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -38.996 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -431.285285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.285285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.241398 (E_RNA) where: Base-Base interactions energy: -317.284 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.920 local terms energy: -119.037828 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -27.296 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: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -430.445659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.445659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.302680 (E_RNA) where: Base-Base interactions energy: -302.655 where: short stacking energy: -123.311 Base-Backbone interact. energy: -0.429 local terms energy: -133.218524 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -1.887 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -409.099194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.099194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.900705 (E_RNA) where: Base-Base interactions energy: -302.384 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.958 local terms energy: -109.558471 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -362.578183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.578183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623352 (E_RNA) where: Base-Base interactions energy: -248.383 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.732 local terms energy: -118.508709 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -539.067607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841727 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.465 local terms energy: -160.389963 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -520.281381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.281381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.529579 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.539 local terms energy: -153.937150 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -511.437631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.470623 (E_RNA) where: Base-Base interactions energy: -356.619 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.151 local terms energy: -163.701400 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -486.255113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.891852 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.467 local terms energy: -142.730537 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -43.882 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -474.238489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.238489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.453625 (E_RNA) where: Base-Base interactions energy: -339.851 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.604 local terms energy: -140.998618 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -42.353 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -476.723546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.723546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.589024 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -138.485 Base-Backbone interact. energy: -1.019 local terms energy: -152.768498 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -41.433 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: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -441.657023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.657023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.245064 (E_RNA) where: Base-Base interactions energy: -312.706 where: short stacking energy: -123.355 Base-Backbone interact. energy: -2.765 local terms energy: -132.774803 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -31.997 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: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -439.531620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.531620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.791922 (E_RNA) where: Base-Base interactions energy: -313.003 where: short stacking energy: -131.612 Base-Backbone interact. energy: -0.569 local terms energy: -134.220507 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -36.890 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -413.064980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.064980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.416208 (E_RNA) where: Base-Base interactions energy: -286.790 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.028 local terms energy: -132.598719 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -373.663225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.663225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.018772 (E_RNA) where: Base-Base interactions energy: -265.169 where: short stacking energy: -117.793 Base-Backbone interact. energy: -0.508 local terms energy: -111.342033 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -534.977349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.977349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494827 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.197 local terms energy: -167.515471 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 7.517 (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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -526.947597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.947597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101895 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.223 local terms energy: -158.561669 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -501.095735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.536255 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -147.156 Base-Backbone interact. energy: -0.079 local terms energy: -151.700608 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -41.618 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -484.332857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.332857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816074 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.088 local terms energy: -138.952811 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -43.456 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -479.687569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.687569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.980200 (E_RNA) where: Base-Base interactions energy: -338.355 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.258 local terms energy: -145.367655 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -44.048 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -465.414539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.414539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.155181 (E_RNA) where: Base-Base interactions energy: -328.325 where: short stacking energy: -134.035 Base-Backbone interact. energy: 0.058 local terms energy: -143.888710 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -40.545 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: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -427.674986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.674986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.764310 (E_RNA) where: Base-Base interactions energy: -304.118 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.707 local terms energy: -129.938967 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -466.074710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.074710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.166887 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.826 local terms energy: -134.171917 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -41.201 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -421.179512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.179512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.916254 (E_RNA) where: Base-Base interactions energy: -293.566 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.098 local terms energy: -131.252690 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -32.353 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -384.748167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.748167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645421 (E_RNA) where: Base-Base interactions energy: -276.855 where: short stacking energy: -111.380 Base-Backbone interact. energy: -1.105 local terms energy: -108.685685 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -539.920351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627052 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.748 local terms energy: -163.578238 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -526.082890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.082890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.669527 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.981 local terms energy: -148.401399 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -527.184283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.184283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.065033 (E_RNA) where: Base-Base interactions energy: -378.605 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.293 local terms energy: -155.166638 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -50.810 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -493.047628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.047628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.196056 (E_RNA) where: Base-Base interactions energy: -346.019 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.554 local terms energy: -152.623119 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -472.707512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.707512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.888659 (E_RNA) where: Base-Base interactions energy: -333.766 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.071 local terms energy: -143.052285 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -481.853194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.853194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.565787 (E_RNA) where: Base-Base interactions energy: -343.365 where: short stacking energy: -139.927 Base-Backbone interact. energy: -0.166 local terms energy: -145.035128 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -39.227 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -467.293209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.293209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.540268 (E_RNA) where: Base-Base interactions energy: -342.695 where: short stacking energy: -130.774 Base-Backbone interact. energy: -0.282 local terms energy: -132.563491 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -431.939832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.939832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.833410 (E_RNA) where: Base-Base interactions energy: -297.591 where: short stacking energy: -118.685 Base-Backbone interact. energy: -0.495 local terms energy: -138.747363 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -439.819288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.819288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.480202 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.626 local terms energy: -137.653085 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -358.667188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.522787 (E_RNA) where: Base-Base interactions energy: -249.362 where: short stacking energy: -110.681 Base-Backbone interact. energy: -0.478 local terms energy: -111.682927 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -540.480756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.516888 (E_RNA) where: Base-Base interactions energy: -388.303 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.231 local terms energy: -154.982407 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -46.820 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: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -550.313092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.313092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.264116 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.546 local terms energy: -154.293492 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -42.430 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -520.178129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095417 (E_RNA) where: Base-Base interactions energy: -371.044 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.358 local terms energy: -155.692907 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -478.396559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.396559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.439108 (E_RNA) where: Base-Base interactions energy: -332.050 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.271 local terms energy: -153.118059 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -41.614 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: 433 Temperature: 1.100000 Total energy: -483.249593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.249593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218462 (E_RNA) where: Base-Base interactions energy: -340.006 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.216 local terms energy: -149.996672 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -44.985 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: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -452.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.548922 (E_RNA) where: Base-Base interactions energy: -328.329 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.637 local terms energy: -131.582496 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 7.619 (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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -456.203986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.203986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.650395 (E_RNA) where: Base-Base interactions energy: -318.712 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.257 local terms energy: -140.681843 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -444.283043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.283043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.245843 (E_RNA) where: Base-Base interactions energy: -311.593 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.243 local terms energy: -137.410085 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -444.053805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.053805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.675198 (E_RNA) where: Base-Base interactions energy: -319.184 where: short stacking energy: -130.951 Base-Backbone interact. energy: -0.072 local terms energy: -130.418669 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -37.106 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -361.216854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.216854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.691652 (E_RNA) where: Base-Base interactions energy: -257.373 where: short stacking energy: -108.587 Base-Backbone interact. energy: 1.446 local terms energy: -108.764110 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -544.878654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.878654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.034620 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.778 local terms energy: -162.833932 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -41.908 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: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -529.399429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.399429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542054 (E_RNA) where: Base-Base interactions energy: -375.838 where: short stacking energy: -143.873 Base-Backbone interact. energy: -1.589 local terms energy: -156.115421 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -504.033734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.033734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.775245 (E_RNA) where: Base-Base interactions energy: -363.244 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.863 local terms energy: -144.668200 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.225 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -502.697448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.697448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346058 (E_RNA) where: Base-Base interactions energy: -360.843 where: short stacking energy: -141.570 Base-Backbone interact. energy: -0.163 local terms energy: -147.340464 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -41.889 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -481.472938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.472938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256572 (E_RNA) where: Base-Base interactions energy: -341.101 where: short stacking energy: -146.322 Base-Backbone interact. energy: 1.025 local terms energy: -148.180252 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -44.169 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -453.445161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.445161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.061611 (E_RNA) where: Base-Base interactions energy: -329.266 where: short stacking energy: -131.419 Base-Backbone interact. energy: -0.262 local terms energy: -127.533412 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -458.985072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.985072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.138647 (E_RNA) where: Base-Base interactions energy: -332.721 where: short stacking energy: -133.205 Base-Backbone interact. energy: -0.076 local terms energy: -134.341685 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -449.465705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.465705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.100037 (E_RNA) where: Base-Base interactions energy: -322.740 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.082 local terms energy: -134.278483 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -425.278963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.278963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.178868 (E_RNA) where: Base-Base interactions energy: -295.946 where: short stacking energy: -127.378 Base-Backbone interact. energy: 1.705 local terms energy: -137.938321 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -360.112861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.112861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.390033 (E_RNA) where: Base-Base interactions energy: -245.817 where: short stacking energy: -103.490 Base-Backbone interact. energy: 0.670 local terms energy: -116.243923 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -531.575521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.575521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.054679 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -154.653 Base-Backbone interact. energy: -1.068 local terms energy: -155.524607 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -43.001 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -529.021106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.021106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949333 (E_RNA) where: Base-Base interactions energy: -367.721 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.246 local terms energy: -165.982538 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -516.910969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.910969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.427886 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.290 local terms energy: -144.159852 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 7.517 (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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -510.571903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491053 (E_RNA) where: Base-Base interactions energy: -362.834 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.424 local terms energy: -153.232596 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -496.313755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.474085 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.168 local terms energy: -139.100750 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -39.872 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -483.037338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.037338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.544288 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.453 local terms energy: -158.599747 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.128 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: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -453.577207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.577207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.441245 (E_RNA) where: Base-Base interactions energy: -316.426 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.321 local terms energy: -143.694182 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -438.903760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.903760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.795450 (E_RNA) where: Base-Base interactions energy: -302.099 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.731 local terms energy: -142.965451 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -408.492179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.492179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.491564 (E_RNA) where: Base-Base interactions energy: -287.025 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.139 local terms energy: -125.328030 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -393.506006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.506006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.958479 (E_RNA) where: Base-Base interactions energy: -281.798 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.350 local terms energy: -113.811132 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -531.780207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516502 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.643 local terms energy: -158.166615 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -529.864324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.864324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.665778 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.327 local terms energy: -167.072507 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -527.543586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.543586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.163915 (E_RNA) where: Base-Base interactions energy: -366.729 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.575 local terms energy: -165.860016 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.947 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -509.891058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.891058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.553044 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.122 local terms energy: -134.636302 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.589 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -485.781034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.781034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.687146 (E_RNA) where: Base-Base interactions energy: -344.901 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.321 local terms energy: -145.464962 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -44.927 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -476.904875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.904875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.908175 (E_RNA) where: Base-Base interactions energy: -348.649 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.173 local terms energy: -135.085801 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -46.385 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -467.391699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.391699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948758 (E_RNA) where: Base-Base interactions energy: -333.430 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.008 local terms energy: -141.510421 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -44.838 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -430.871750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.871750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.027242 (E_RNA) where: Base-Base interactions energy: -297.102 where: short stacking energy: -124.920 Base-Backbone interact. energy: -1.186 local terms energy: -139.738558 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -416.260558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.260558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.334707 (E_RNA) where: Base-Base interactions energy: -303.477 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.468 local terms energy: -118.390490 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -28.686 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -398.974898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.974898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.532688 (E_RNA) where: Base-Base interactions energy: -288.191 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.040 local terms energy: -115.301171 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -539.107718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.029032 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.612 local terms energy: -157.129349 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -534.167054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.167054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065236 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.095 local terms energy: -158.061614 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -45.411 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -531.362360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.634448 (E_RNA) where: Base-Base interactions energy: -369.868 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.041 local terms energy: -167.724776 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -44.450 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -511.509459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.509459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.738366 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.202 local terms energy: -143.043591 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.718 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -497.399176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.399176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.733403 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.731 local terms energy: -143.806548 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -47.887 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -462.245872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.245872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535587 (E_RNA) where: Base-Base interactions energy: -329.154 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.304 local terms energy: -141.077713 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -445.798076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.818263 (E_RNA) where: Base-Base interactions energy: -293.807 where: short stacking energy: -127.696 Base-Backbone interact. energy: -0.032 local terms energy: -157.978993 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -41.753 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -423.162451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.162451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.657464 (E_RNA) where: Base-Base interactions energy: -305.003 where: short stacking energy: -117.079 Base-Backbone interact. energy: -0.525 local terms energy: -124.129257 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -424.032904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.032904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.528758 (E_RNA) where: Base-Base interactions energy: -299.443 where: short stacking energy: -126.379 Base-Backbone interact. energy: -1.555 local terms energy: -129.530781 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -36.858 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -356.616489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074680 (E_RNA) where: Base-Base interactions energy: -251.313 where: short stacking energy: -101.990 Base-Backbone interact. energy: 0.443 local terms energy: -113.204999 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -545.175406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.175406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.554969 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.974 local terms energy: -168.611677 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.409 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: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -535.844938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417595 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.187 local terms energy: -163.614065 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -508.554693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.554693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.699889 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.394 local terms energy: -164.112443 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -519.522417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.522417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.412753 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.111 local terms energy: -160.685109 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -485.491539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.491539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.008195 (E_RNA) where: Base-Base interactions energy: -339.410 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.149 local terms energy: -153.449573 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 7.517 (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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -488.483060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.483060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.452144 (E_RNA) where: Base-Base interactions energy: -346.854 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.342 local terms energy: -149.255859 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 7.969 (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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -469.731017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.731017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.030257 (E_RNA) where: Base-Base interactions energy: -333.760 where: short stacking energy: -134.743 Base-Backbone interact. energy: -0.605 local terms energy: -139.665528 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -391.794773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.794773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.069465 (E_RNA) where: Base-Base interactions energy: -274.621 where: short stacking energy: -113.735 Base-Backbone interact. energy: -1.297 local terms energy: -117.151697 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 1.275 (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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -425.396062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.396062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.095404 (E_RNA) where: Base-Base interactions energy: -304.953 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.297 local terms energy: -125.845886 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -380.825696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.474823 (E_RNA) where: Base-Base interactions energy: -261.761 where: short stacking energy: -105.461 Base-Backbone interact. energy: -3.911 local terms energy: -120.803198 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -26.039 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: 439 Temperature: 0.900000 Total energy: -534.458794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.458794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.381709 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.338 local terms energy: -151.923260 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -539.099782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.099782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698314 (E_RNA) where: Base-Base interactions energy: -387.361 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.102 local terms energy: -157.235349 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -48.658 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -513.940245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.940245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.165439 (E_RNA) where: Base-Base interactions energy: -371.006 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.341 local terms energy: -147.818179 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -39.721 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -477.808527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.808527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.741731 (E_RNA) where: Base-Base interactions energy: -326.472 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.459 local terms energy: -154.810816 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -505.355177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.355177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046321 (E_RNA) where: Base-Base interactions energy: -358.669 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.862 local terms energy: -152.515503 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -43.462 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -476.903064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.903064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538070 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.479 local terms energy: -150.670506 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -458.944510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.944510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.427346 (E_RNA) where: Base-Base interactions energy: -322.042 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.117 local terms energy: -145.268342 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -454.097188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.097188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.209122 (E_RNA) where: Base-Base interactions energy: -323.118 where: short stacking energy: -131.676 Base-Backbone interact. energy: -1.051 local terms energy: -136.039890 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -42.248 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -391.279292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.279292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.570657 (E_RNA) where: Base-Base interactions energy: -278.987 where: short stacking energy: -107.675 Base-Backbone interact. energy: -1.268 local terms energy: -115.316002 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -363.921590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.921590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.775333 (E_RNA) where: Base-Base interactions energy: -254.840 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.192 local terms energy: -115.743412 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -27.863 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: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -546.967071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.967071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173086 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.164 local terms energy: -156.738748 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -530.690246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.690246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.900699 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.348 local terms energy: -164.549650 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.021 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: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -523.830084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.349217 (E_RNA) where: Base-Base interactions energy: -367.636 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.106 local terms energy: -160.607166 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -44.020 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -506.213450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.213450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.310739 (E_RNA) where: Base-Base interactions energy: -355.266 where: short stacking energy: -148.519 Base-Backbone interact. energy: -1.076 local terms energy: -154.968466 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -44.484 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: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -501.516257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.516257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.924620 (E_RNA) where: Base-Base interactions energy: -353.485 where: short stacking energy: -148.056 Base-Backbone interact. energy: 0.546 local terms energy: -153.985561 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -45.272 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: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -469.979270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.979270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.802784 (E_RNA) where: Base-Base interactions energy: -331.473 where: short stacking energy: -154.764 Base-Backbone interact. energy: 0.512 local terms energy: -144.842009 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -459.287845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.508954 (E_RNA) where: Base-Base interactions energy: -327.341 where: short stacking energy: -147.327 Base-Backbone interact. energy: -0.170 local terms energy: -137.997334 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -41.257 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -451.098767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.098767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.549084 (E_RNA) where: Base-Base interactions energy: -317.549 where: short stacking energy: -144.680 Base-Backbone interact. energy: -1.626 local terms energy: -137.374524 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -41.871 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -408.869937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.869937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.053954 (E_RNA) where: Base-Base interactions energy: -275.542 where: short stacking energy: -134.058 Base-Backbone interact. energy: 1.745 local terms energy: -139.256853 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -364.228033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.081964 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.622 local terms energy: -116.185309 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -22.454 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -528.133749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.514364 (E_RNA) where: Base-Base interactions energy: -372.809 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.183 local terms energy: -161.522366 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -534.586060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.586060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155271 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.303 local terms energy: -150.466010 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -517.121494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.121494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.638693 (E_RNA) where: Base-Base interactions energy: -371.897 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.843 local terms energy: -151.898457 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 7.517 (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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -502.368474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986936 (E_RNA) where: Base-Base interactions energy: -353.786 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.004 local terms energy: -153.197009 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -457.577663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.622461 (E_RNA) where: Base-Base interactions energy: -321.658 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.262 local terms energy: -143.702844 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -471.839151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.839151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.385289 (E_RNA) where: Base-Base interactions energy: -340.285 where: short stacking energy: -145.359 Base-Backbone interact. energy: 0.147 local terms energy: -139.246332 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -44.044 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -460.029755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.029755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.973808 (E_RNA) where: Base-Base interactions energy: -320.587 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.726 local terms energy: -144.660995 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -39.224 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -423.264876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.264876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.313890 (E_RNA) where: Base-Base interactions energy: -300.362 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.398 local terms energy: -126.553724 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -37.657 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: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -395.882203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.882203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.727859 (E_RNA) where: Base-Base interactions energy: -270.815 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.101 local terms energy: -126.811803 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -340.825879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.825879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.398092 (E_RNA) where: Base-Base interactions energy: -239.421 where: short stacking energy: -92.663 Base-Backbone interact. energy: -1.012 local terms energy: -103.964896 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -533.414862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.414862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.120484 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.540 local terms energy: -158.081790 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -46.195 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -535.688831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.342450 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -157.171 Base-Backbone interact. energy: -1.320 local terms energy: -162.012391 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -513.202405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.202405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.836103 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.239 local terms energy: -147.050653 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -505.833501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968145 (E_RNA) where: Base-Base interactions energy: -354.836 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.430 local terms energy: -154.702464 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -40.763 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -499.134901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.134901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.346797 (E_RNA) where: Base-Base interactions energy: -352.492 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.046 local terms energy: -152.808872 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -41.401 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -478.157391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.157391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.123496 (E_RNA) where: Base-Base interactions energy: -330.273 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.258 local terms energy: -152.593358 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -41.492 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -462.165949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.165949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.687845 (E_RNA) where: Base-Base interactions energy: -325.143 where: short stacking energy: -147.823 Base-Backbone interact. energy: 1.043 local terms energy: -143.586952 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -40.180 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -451.404519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.404519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.563519 (E_RNA) where: Base-Base interactions energy: -321.826 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.073 local terms energy: -131.664173 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -374.030339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.030339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.567519 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -105.017 Base-Backbone interact. energy: -1.002 local terms energy: -122.044641 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -24.951 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: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -359.480200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.480200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.119797 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -101.183 Base-Backbone interact. energy: 0.842 local terms energy: -126.204557 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -25.691 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -532.770792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.770792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955414 (E_RNA) where: Base-Base interactions energy: -369.803 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.854 local terms energy: -169.298704 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -44.908 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: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -533.283675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.283675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.512624 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.214 local terms energy: -152.860496 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -516.692206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.692206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.893071 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -160.999 Base-Backbone interact. energy: 0.688 local terms energy: -146.586424 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -501.197396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.197396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.005425 (E_RNA) where: Base-Base interactions energy: -351.994 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.594 local terms energy: -156.418204 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.310 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -495.716967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.716967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.941980 (E_RNA) where: Base-Base interactions energy: -351.914 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.149 local terms energy: -147.878906 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -42.337 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -459.790736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.790736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.132171 (E_RNA) where: Base-Base interactions energy: -323.592 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.487 local terms energy: -142.052707 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -42.453 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: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -459.609088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.609088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.130209 (E_RNA) where: Base-Base interactions energy: -317.554 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.053 local terms energy: -145.523674 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -439.637513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.637513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.143408 (E_RNA) where: Base-Base interactions energy: -307.968 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.073 local terms energy: -141.102528 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -378.770824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.641448 (E_RNA) where: Base-Base interactions energy: -255.390 where: short stacking energy: -88.230 Base-Backbone interact. energy: 0.125 local terms energy: -125.376504 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 1.871 (S_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: 443 Temperature: 1.350000 Total energy: -349.776226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.776226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.984084 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -94.204 Base-Backbone interact. energy: -0.237 local terms energy: -117.582681 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -27.227 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -542.266697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703118 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.150 local terms energy: -164.381617 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -537.686895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640835 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.175 local terms energy: -162.366712 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.308 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -528.215672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.215672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.894653 (E_RNA) where: Base-Base interactions energy: -379.079 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.257 local terms energy: -154.559354 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -512.963901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.963901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034719 (E_RNA) where: Base-Base interactions energy: -346.664 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.903 local terms energy: -171.467660 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.853 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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -466.681717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.681717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.900465 (E_RNA) where: Base-Base interactions energy: -329.895 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.151 local terms energy: -140.854143 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -477.070661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.070661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.294680 (E_RNA) where: Base-Base interactions energy: -331.840 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.009 local terms energy: -149.445737 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -438.285778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.285778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.035065 (E_RNA) where: Base-Base interactions energy: -303.407 where: short stacking energy: -129.025 Base-Backbone interact. energy: -0.382 local terms energy: -141.246846 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -453.542131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.542131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.931433 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.067 local terms energy: -141.922877 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -38.291 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -437.887395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.887395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.951829 (E_RNA) where: Base-Base interactions energy: -309.634 where: short stacking energy: -129.873 Base-Backbone interact. energy: -0.078 local terms energy: -134.239870 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -378.962570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.962570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.422432 (E_RNA) where: Base-Base interactions energy: -269.310 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.226 local terms energy: -109.886792 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -542.671174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.671174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.151603 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.070 local terms energy: -158.033273 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -44.255 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -532.016969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.621102 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.100 local terms energy: -159.895099 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -519.631106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.631106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.186219 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.188 local terms energy: -161.977818 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -515.585608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.585608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873349 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.587 local terms energy: -149.063024 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 8.288 (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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -477.533910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.533910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.280096 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -145.389 Base-Backbone interact. energy: -1.154 local terms energy: -138.407786 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 3.746 (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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -484.193215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.845320 (E_RNA) where: Base-Base interactions energy: -349.068 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.138 local terms energy: -141.639073 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.381 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -450.656032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.656032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.408152 (E_RNA) where: Base-Base interactions energy: -316.256 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.075 local terms energy: -136.076339 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -440.441776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.441776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.947474 (E_RNA) where: Base-Base interactions energy: -321.088 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.504 local terms energy: -124.355404 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -435.921142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.921142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.910976 (E_RNA) where: Base-Base interactions energy: -309.274 where: short stacking energy: -138.133 Base-Backbone interact. energy: -0.555 local terms energy: -134.081329 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -322.346216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.346216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.119857 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -82.333 Base-Backbone interact. energy: -1.691 local terms energy: -108.157748 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -539.540756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.540756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025298 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.191 local terms energy: -160.598627 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -535.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.094367 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.545 local terms energy: -163.509914 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -517.996809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.996809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.487831 (E_RNA) where: Base-Base interactions energy: -372.579 where: short stacking energy: -155.904 Base-Backbone interact. energy: -1.297 local terms energy: -150.611706 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -42.446 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -497.687323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.687323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.056965 (E_RNA) where: Base-Base interactions energy: -353.839 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.234 local terms energy: -152.983601 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -485.262472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.262472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705068 (E_RNA) where: Base-Base interactions energy: -345.195 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.020 local terms energy: -144.490281 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -456.629170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.629170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.478237 (E_RNA) where: Base-Base interactions energy: -326.571 where: short stacking energy: -136.687 Base-Backbone interact. energy: 0.806 local terms energy: -136.712921 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -445.249228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.249228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.497411 (E_RNA) where: Base-Base interactions energy: -311.434 where: short stacking energy: -125.117 Base-Backbone interact. energy: -1.553 local terms energy: -136.510263 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -38.041 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -402.893618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.893618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.930252 (E_RNA) where: Base-Base interactions energy: -273.181 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.060 local terms energy: -130.689760 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 1.037 (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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -431.494836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.494836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.130314 (E_RNA) where: Base-Base interactions energy: -306.921 where: short stacking energy: -129.535 Base-Backbone interact. energy: -1.340 local terms energy: -128.869563 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 5.635 (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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -350.090937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.090937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.698131 (E_RNA) where: Base-Base interactions energy: -243.642 where: short stacking energy: -94.069 Base-Backbone interact. energy: -1.232 local terms energy: -107.824731 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 2.607 (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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -539.890378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801220 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.139 local terms energy: -163.908469 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -43.663 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -541.938351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.938351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.104126 (E_RNA) where: Base-Base interactions energy: -391.823 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.045 local terms energy: -155.235399 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -523.274176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.158033 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.052 local terms energy: -147.845145 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -40.688 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -512.389442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.389442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744721 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.794 local terms energy: -154.437248 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -44.278 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -491.778380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.778380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.561830 (E_RNA) where: Base-Base interactions energy: -337.355 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.188 local terms energy: -159.019016 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -464.649370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.649370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.313678 (E_RNA) where: Base-Base interactions energy: -320.705 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.412 local terms energy: -149.196588 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -39.670 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: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -441.662675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.662675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.020441 (E_RNA) where: Base-Base interactions energy: -308.798 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.861 local terms energy: -140.082981 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.571 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: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -441.516602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.008273 (E_RNA) where: Base-Base interactions energy: -305.572 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.309 local terms energy: -142.126514 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -356.699870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.699870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137715 (E_RNA) where: Base-Base interactions energy: -245.565 where: short stacking energy: -97.250 Base-Backbone interact. energy: -1.336 local terms energy: -111.237434 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -378.670894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.670894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.348535 (E_RNA) where: Base-Base interactions energy: -252.769 where: short stacking energy: -108.905 Base-Backbone interact. energy: -1.090 local terms energy: -129.489688 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -30.052 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -544.264023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.264023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647658 (E_RNA) where: Base-Base interactions energy: -386.903 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.127 local terms energy: -163.617880 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -46.300 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: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -536.616633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.616633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.742695 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.421 local terms energy: -149.133116 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -43.454 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: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -506.520462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.520462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.520161 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -150.583 Base-Backbone interact. energy: -1.171 local terms energy: -158.319747 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -508.276525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.499193 (E_RNA) where: Base-Base interactions energy: -366.176 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.461 local terms energy: -148.862239 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -466.899069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.419436 (E_RNA) where: Base-Base interactions energy: -330.317 where: short stacking energy: -147.608 Base-Backbone interact. energy: -1.035 local terms energy: -141.067816 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -459.410506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.410506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.572585 (E_RNA) where: Base-Base interactions energy: -330.281 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.137 local terms energy: -138.154198 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 9.162 (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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -445.385606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.385606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.414546 (E_RNA) where: Base-Base interactions energy: -315.779 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.213 local terms energy: -135.422841 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -43.287 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: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -424.167293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.167293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.287977 (E_RNA) where: Base-Base interactions energy: -290.216 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.592 local terms energy: -140.479352 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -362.697766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.697766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.778540 (E_RNA) where: Base-Base interactions energy: -246.585 where: short stacking energy: -106.979 Base-Backbone interact. energy: -1.148 local terms energy: -116.044855 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -327.261519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.261519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.074544 (E_RNA) where: Base-Base interactions energy: -232.570 where: short stacking energy: -92.087 Base-Backbone interact. energy: 0.383 local terms energy: -97.887737 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 2.813 (S_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: 449 Temperature: 0.900000 Total energy: -538.866082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.866082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185020 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.106 local terms energy: -159.969917 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -42.685 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -542.366487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.366487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.169059 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -164.535 Base-Backbone interact. energy: 0.076 local terms energy: -163.414240 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -48.189 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: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -524.646004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.661357 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.271 local terms energy: -161.614073 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -511.419896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081554 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.085 local terms energy: -157.484351 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.188 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: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -482.283943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.283943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.394882 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.434 local terms energy: -136.591550 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -40.470 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -470.105027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.105027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.028176 (E_RNA) where: Base-Base interactions energy: -327.788 where: short stacking energy: -127.926 Base-Backbone interact. energy: -0.143 local terms energy: -146.097323 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -411.411520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.411520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.938138 (E_RNA) where: Base-Base interactions energy: -297.954 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.396 local terms energy: -120.588327 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -426.518393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.518393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.122519 (E_RNA) where: Base-Base interactions energy: -299.209 where: short stacking energy: -135.377 Base-Backbone interact. energy: -2.139 local terms energy: -131.774262 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -30.601 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -379.478408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.478408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.013939 (E_RNA) where: Base-Base interactions energy: -268.723 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.673 local terms energy: -115.617333 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -18.251 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -329.604491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.604491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.784380 (E_RNA) where: Base-Base interactions energy: -226.691 where: short stacking energy: -95.395 Base-Backbone interact. energy: -1.594 local terms energy: -109.499185 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -542.680233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569200 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.654 local terms energy: -161.946074 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -523.142787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.142787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.322589 (E_RNA) where: Base-Base interactions energy: -363.150 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.345 local terms energy: -165.828209 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -505.253106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.253106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.399521 (E_RNA) where: Base-Base interactions energy: -347.105 where: short stacking energy: -145.926 Base-Backbone interact. energy: 0.711 local terms energy: -165.005267 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -46.138 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -498.164454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.164454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.300078 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.061 local terms energy: -145.341993 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -470.757849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.757849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.786864 (E_RNA) where: Base-Base interactions energy: -320.698 where: short stacking energy: -137.208 Base-Backbone interact. energy: 0.226 local terms energy: -155.315489 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 5.029 (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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -463.378491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.378491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.970185 (E_RNA) where: Base-Base interactions energy: -321.550 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.352 local terms energy: -146.067833 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -443.452671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.452671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.955901 (E_RNA) where: Base-Base interactions energy: -325.808 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.411 local terms energy: -123.737334 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -29.441 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: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -425.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.291557 (E_RNA) where: Base-Base interactions energy: -285.182 where: short stacking energy: -108.436 Base-Backbone interact. energy: -1.597 local terms energy: -141.512750 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -368.914021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.914021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.275829 (E_RNA) where: Base-Base interactions energy: -268.342 where: short stacking energy: -108.929 Base-Backbone interact. energy: -1.800 local terms energy: -100.133984 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -338.130707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.130707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.455278 (E_RNA) where: Base-Base interactions energy: -237.796 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.405 local terms energy: -106.254503 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -12.033 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -537.017983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.017983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.307276 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.190 local terms energy: -153.175606 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -527.586513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.941475 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.113 local terms energy: -165.875308 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 7.355 (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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -510.922282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.922282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038579 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -151.783 Base-Backbone interact. energy: 0.083 local terms energy: -140.847101 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -467.953006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.953006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422381 (E_RNA) where: Base-Base interactions energy: -339.893 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.170 local terms energy: -134.360197 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.066 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: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -480.734065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.734065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.495198 (E_RNA) where: Base-Base interactions energy: -333.933 where: short stacking energy: -131.377 Base-Backbone interact. energy: -0.124 local terms energy: -151.439025 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -447.413740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.413740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.232212 (E_RNA) where: Base-Base interactions energy: -316.720 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.136 local terms energy: -134.377107 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -464.561563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.561563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.590294 (E_RNA) where: Base-Base interactions energy: -337.967 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.113 local terms energy: -133.510498 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -418.404208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.404208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.725435 (E_RNA) where: Base-Base interactions energy: -291.393 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.268 local terms energy: -134.064904 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -405.657764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.657764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.206102 (E_RNA) where: Base-Base interactions energy: -290.868 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.047 local terms energy: -116.292024 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -326.009762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.009762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.112755 (E_RNA) where: Base-Base interactions energy: -212.600 where: short stacking energy: -82.783 Base-Backbone interact. energy: -0.653 local terms energy: -115.859418 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -545.885497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.030473 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -157.970 Base-Backbone interact. energy: -1.048 local terms energy: -157.298398 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -528.767319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.767319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597691 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -151.100 Base-Backbone interact. energy: -1.132 local terms energy: -158.222125 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -513.543378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.543378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.136307 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.183 local terms energy: -155.403501 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -492.983289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.983289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311913 (E_RNA) where: Base-Base interactions energy: -347.770 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.491 local terms energy: -148.051558 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -34.783 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -467.172884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.172884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.517102 (E_RNA) where: Base-Base interactions energy: -327.898 where: short stacking energy: -134.909 Base-Backbone interact. energy: -1.653 local terms energy: -142.965849 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -35.671 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -459.458893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.458893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786156 (E_RNA) where: Base-Base interactions energy: -315.536 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.454 local terms energy: -150.796204 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -459.881974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.881974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.554905 (E_RNA) where: Base-Base interactions energy: -321.128 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.190 local terms energy: -144.237145 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -42.304 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -392.453018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.453018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.801961 (E_RNA) where: Base-Base interactions energy: -264.558 where: short stacking energy: -119.254 Base-Backbone interact. energy: -1.102 local terms energy: -128.141847 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 1.349 (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: 452 Temperature: 1.300000 Total energy: -404.313075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.313075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.902783 (E_RNA) where: Base-Base interactions energy: -284.350 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.120 local terms energy: -125.432286 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -37.168 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: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -343.236618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.236618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.485316 (E_RNA) where: Base-Base interactions energy: -247.209 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.245 local terms energy: -97.031169 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -23.601 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -537.294676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.294676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.687210 (E_RNA) where: Base-Base interactions energy: -377.252 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.528 local terms energy: -165.906815 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -521.679955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.679955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024140 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.899 local terms energy: -158.560165 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -522.669767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.669767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.942745 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.111 local terms energy: -152.524116 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -482.028982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.028982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.507973 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.236 local terms energy: -145.046380 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -38.929 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -491.235375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.235375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.994836 (E_RNA) where: Base-Base interactions energy: -342.995 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.076 local terms energy: -151.923461 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -466.888927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.888927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.657127 (E_RNA) where: Base-Base interactions energy: -341.673 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.195 local terms energy: -130.789373 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -36.347 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -466.338464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.338464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.001704 (E_RNA) where: Base-Base interactions energy: -332.277 where: short stacking energy: -145.693 Base-Backbone interact. energy: -1.009 local terms energy: -137.715657 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -431.623114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.623114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.328902 (E_RNA) where: Base-Base interactions energy: -308.945 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.157 local terms energy: -124.227268 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 1.706 (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: 453 Temperature: 1.300000 Total energy: -396.256662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.256662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.969267 (E_RNA) where: Base-Base interactions energy: -261.205 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.036 local terms energy: -136.728968 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -373.435490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.435490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.884891 (E_RNA) where: Base-Base interactions energy: -276.827 where: short stacking energy: -107.294 Base-Backbone interact. energy: 0.009 local terms energy: -101.067020 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -543.709773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.709773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982470 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.182 local terms energy: -162.264981 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -529.354294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031396 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.298 local terms energy: -155.755324 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -527.367176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.367176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728908 (E_RNA) where: Base-Base interactions energy: -372.787 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.598 local terms energy: -159.343624 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -480.099981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.099981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.371983 (E_RNA) where: Base-Base interactions energy: -344.751 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.025 local terms energy: -143.595358 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -479.562201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.562201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.241468 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.217 local terms energy: -154.313408 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -40.959 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: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -474.827302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.827302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.007033 (E_RNA) where: Base-Base interactions energy: -347.007 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.408 local terms energy: -132.591617 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -456.905735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.905735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.604740 (E_RNA) where: Base-Base interactions energy: -324.749 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.300 local terms energy: -136.556541 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -451.280981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.280981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618309 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -130.931 Base-Backbone interact. energy: -0.885 local terms energy: -143.889208 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 8.337 (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: 454 Temperature: 1.300000 Total energy: -397.226581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.226581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.268024 (E_RNA) where: Base-Base interactions energy: -270.981 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.145 local terms energy: -129.141475 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -32.458 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -333.444702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.444702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.517997 (E_RNA) where: Base-Base interactions energy: -227.218 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.756 local terms energy: -110.543601 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -13.913 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -537.516729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.144531 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.686 local terms energy: -161.240492 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.518 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -510.827371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.827371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.931516 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.014 local terms energy: -158.837487 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -47.225 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -517.045127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.045127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.096474 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.136 local terms energy: -153.913357 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -47.640 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -484.765325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.765325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.604688 (E_RNA) where: Base-Base interactions energy: -338.804 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.214 local terms energy: -153.586728 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -485.188912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.641345 (E_RNA) where: Base-Base interactions energy: -348.716 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.190 local terms energy: -141.734504 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -464.587279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.587279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.359804 (E_RNA) where: Base-Base interactions energy: -327.263 where: short stacking energy: -147.151 Base-Backbone interact. energy: 0.463 local terms energy: -142.559716 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -41.144 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -442.703595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.703595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.494295 (E_RNA) where: Base-Base interactions energy: -316.806 where: short stacking energy: -132.680 Base-Backbone interact. energy: -0.398 local terms energy: -134.291141 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 8.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -429.797066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.797066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.809307 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.751 local terms energy: -132.993640 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -400.253669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.253669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.450356 (E_RNA) where: Base-Base interactions energy: -280.368 where: short stacking energy: -117.106 Base-Backbone interact. energy: 1.644 local terms energy: -123.726249 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 2.197 (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: 455 Temperature: 1.350000 Total energy: -352.840631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.840631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.391052 (E_RNA) where: Base-Base interactions energy: -246.509 where: short stacking energy: -92.615 Base-Backbone interact. energy: -0.891 local terms energy: -107.990857 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -17.501 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: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -537.250920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.250920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.811689 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.064 local terms energy: -176.054929 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.889 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -535.353890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.353890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507131 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.193 local terms energy: -158.369504 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -517.814889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.628143 (E_RNA) where: Base-Base interactions energy: -358.996 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.013 local terms energy: -165.619136 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -45.179 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -489.485746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.485746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.073902 (E_RNA) where: Base-Base interactions energy: -340.938 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.220 local terms energy: -153.915489 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -468.973039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.973039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.214109 (E_RNA) where: Base-Base interactions energy: -325.496 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.089 local terms energy: -150.628817 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -38.021 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -488.627637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.753191 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.012 local terms energy: -143.478069 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -443.185904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.185904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.699504 (E_RNA) where: Base-Base interactions energy: -310.308 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.274 local terms energy: -137.118217 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -34.721 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -454.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549251 (E_RNA) where: Base-Base interactions energy: -328.085 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.230 local terms energy: -134.234534 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -400.312729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.312729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.992469 (E_RNA) where: Base-Base interactions energy: -270.544 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.359 local terms energy: -132.089389 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -342.207866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.207866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.516219 (E_RNA) where: Base-Base interactions energy: -230.109 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.046 local terms energy: -117.361626 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -519.095954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.095954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.355954 (E_RNA) where: Base-Base interactions energy: -354.055 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.785 local terms energy: -171.516433 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -532.290964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.290964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.379737 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.096 local terms energy: -156.633444 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -521.417064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.417064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581308 (E_RNA) where: Base-Base interactions energy: -374.512 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.190 local terms energy: -152.879432 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -480.643352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.915378 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.227 local terms energy: -147.889150 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -476.610797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.296393 (E_RNA) where: Base-Base interactions energy: -327.043 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.096 local terms energy: -154.157840 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -491.670081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163256 (E_RNA) where: Base-Base interactions energy: -356.362 where: short stacking energy: -151.161 Base-Backbone interact. energy: -0.322 local terms energy: -144.479034 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -42.474 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -454.700514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.700514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.733040 (E_RNA) where: Base-Base interactions energy: -319.606 where: short stacking energy: -138.528 Base-Backbone interact. energy: 1.130 local terms energy: -142.257152 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -36.978 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: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -432.651248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.651248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.115116 (E_RNA) where: Base-Base interactions energy: -308.120 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.787 local terms energy: -133.208351 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -387.314662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.314662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.038851 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -112.392 Base-Backbone interact. energy: -1.081 local terms energy: -133.727590 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 2.724 (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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -360.259503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.451437 (E_RNA) where: Base-Base interactions energy: -247.148 where: short stacking energy: -103.171 Base-Backbone interact. energy: -1.014 local terms energy: -117.289633 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -23.410 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -537.461113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.461113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.428985 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -138.646 Base-Backbone interact. energy: 0.813 local terms energy: -166.366094 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -42.704 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -530.902631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.902631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434165 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.365 local terms energy: -161.679845 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -46.160 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: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -531.339514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.537834 (E_RNA) where: Base-Base interactions energy: -380.766 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.135 local terms energy: -155.636352 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -487.370064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.370064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147802 (E_RNA) where: Base-Base interactions energy: -333.544 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.129 local terms energy: -159.475328 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -42.905 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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -493.857512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606963 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.271 local terms energy: -160.830193 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 4.749 (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: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -458.222980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.222980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.897359 (E_RNA) where: Base-Base interactions energy: -331.729 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.248 local terms energy: -134.920746 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 8.674 (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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -455.616528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.616528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.809414 (E_RNA) where: Base-Base interactions energy: -316.588 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.080 local terms energy: -144.141416 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -44.808 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -434.096721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.096721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.068722 (E_RNA) where: Base-Base interactions energy: -296.338 where: short stacking energy: -117.468 Base-Backbone interact. energy: -1.498 local terms energy: -142.232579 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -381.609223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.609223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493863 (E_RNA) where: Base-Base interactions energy: -270.040 where: short stacking energy: -104.536 Base-Backbone interact. energy: -0.099 local terms energy: -112.354809 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -338.627117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.627117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.403431 (E_RNA) where: Base-Base interactions energy: -229.362 where: short stacking energy: -80.983 Base-Backbone interact. energy: -0.032 local terms energy: -113.009664 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -17.939 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -539.567886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.567886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.572209 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.019 local terms energy: -163.078990 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -45.620 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -531.529576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.529576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431540 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.185 local terms energy: -156.533786 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -510.599617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.599617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.713269 (E_RNA) where: Base-Base interactions energy: -362.726 where: short stacking energy: -156.359 Base-Backbone interact. energy: 0.117 local terms energy: -155.104449 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -47.083 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -498.480109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.480109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.104469 (E_RNA) where: Base-Base interactions energy: -351.821 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.811 local terms energy: -150.472746 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -42.445 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -472.581669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.581669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.010670 (E_RNA) where: Base-Base interactions energy: -327.238 where: short stacking energy: -143.396 Base-Backbone interact. energy: -1.023 local terms energy: -149.749219 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -479.463017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.463017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.476037 (E_RNA) where: Base-Base interactions energy: -347.406 where: short stacking energy: -156.052 Base-Backbone interact. energy: 0.110 local terms energy: -138.179768 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -460.115518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.115518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.436426 (E_RNA) where: Base-Base interactions energy: -335.097 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.443 local terms energy: -133.896559 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -392.908814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.821212 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -114.766 Base-Backbone interact. energy: -1.133 local terms energy: -124.724625 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.912 (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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -430.001732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.001732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.277123 (E_RNA) where: Base-Base interactions energy: -303.183 where: short stacking energy: -129.057 Base-Backbone interact. energy: 1.528 local terms energy: -134.622287 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -41.083 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: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -337.309735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.309735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.668476 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -94.708 Base-Backbone interact. energy: -0.533 local terms energy: -108.229517 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -547.577214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038106 (E_RNA) where: Base-Base interactions energy: -389.291 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.013 local terms energy: -163.733327 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.623 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -531.130689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.473444 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.800 local terms energy: -156.426248 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -511.750967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.750967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.979160 (E_RNA) where: Base-Base interactions energy: -361.085 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.010 local terms energy: -156.884756 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -42.403 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -498.188859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.188859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988450 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -148.228 Base-Backbone interact. energy: 2.894 local terms energy: -158.112180 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -463.468821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.468821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.717131 (E_RNA) where: Base-Base interactions energy: -323.322 where: short stacking energy: -144.562 Base-Backbone interact. energy: -1.308 local terms energy: -146.087501 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -467.023086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.023086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.188167 (E_RNA) where: Base-Base interactions energy: -325.677 where: short stacking energy: -131.722 Base-Backbone interact. energy: 1.244 local terms energy: -147.755098 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -39.771 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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -457.155157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.155157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.792283 (E_RNA) where: Base-Base interactions energy: -325.635 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.127 local terms energy: -137.029534 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -395.843838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.843838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.095999 (E_RNA) where: Base-Base interactions energy: -271.071 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.211 local terms energy: -127.813981 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -24.047 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -436.851830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.851830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.939694 (E_RNA) where: Base-Base interactions energy: -307.637 where: short stacking energy: -126.509 Base-Backbone interact. energy: -0.176 local terms energy: -137.126879 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -329.816478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.816478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.128980 (E_RNA) where: Base-Base interactions energy: -232.659 where: short stacking energy: -97.537 Base-Backbone interact. energy: -0.358 local terms energy: -102.112678 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -13.970 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -536.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053395 (E_RNA) where: Base-Base interactions energy: -376.455 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.655 local terms energy: -164.944043 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -526.641254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.369753 (E_RNA) where: Base-Base interactions energy: -370.975 where: short stacking energy: -162.731 Base-Backbone interact. energy: 0.118 local terms energy: -162.512489 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -529.267384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.267384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560684 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -165.383 Base-Backbone interact. energy: 0.326 local terms energy: -163.241671 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.451 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -509.704191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.704191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.318290 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.172 local terms energy: -159.912139 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -457.651867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.651867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.086048 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -140.497 Base-Backbone interact. energy: -1.221 local terms energy: -141.901608 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -36.968 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: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -475.222594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.222594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.974793 (E_RNA) where: Base-Base interactions energy: -333.053 where: short stacking energy: -143.398 Base-Backbone interact. energy: -1.256 local terms energy: -148.665574 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -36.835 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -478.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.589190 (E_RNA) where: Base-Base interactions energy: -333.016 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.356 local terms energy: -151.216975 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -46.963 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -414.474728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.474728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.035855 (E_RNA) where: Base-Base interactions energy: -280.254 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.227 local terms energy: -135.554727 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -434.535972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.535972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.495725 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -119.945 Base-Backbone interact. energy: 0.690 local terms energy: -134.164889 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -37.716 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -325.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.307751 (E_RNA) where: Base-Base interactions energy: -229.397 where: short stacking energy: -91.162 Base-Backbone interact. energy: 1.563 local terms energy: -102.473928 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -11.966 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -536.868500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.473886 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -155.368 Base-Backbone interact. energy: 0.617 local terms energy: -158.515232 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -43.276 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -536.935074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.935074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271408 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.197 local terms energy: -159.379538 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 6.336 (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: 462 Temperature: 1.000000 Total energy: -520.165127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.165127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.081247 (E_RNA) where: Base-Base interactions energy: -376.136 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.195 local terms energy: -151.751149 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 7.916 (S_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: 462 Temperature: 1.050000 Total energy: -488.795034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.795034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.048570 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.253 local terms energy: -151.082986 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -40.365 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -465.255040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.255040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.831517 (E_RNA) where: Base-Base interactions energy: -326.025 where: short stacking energy: -144.657 Base-Backbone interact. energy: 1.738 local terms energy: -147.545184 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.624 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -471.387359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.387359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596639 (E_RNA) where: Base-Base interactions energy: -322.506 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.301 local terms energy: -155.789658 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -440.170166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.170166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.703559 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -139.971 Base-Backbone interact. energy: -1.609 local terms energy: -121.176070 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -400.765593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.765593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.858758 (E_RNA) where: Base-Base interactions energy: -276.225 where: short stacking energy: -117.986 Base-Backbone interact. energy: 1.042 local terms energy: -126.675763 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -440.169473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.169473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.642632 (E_RNA) where: Base-Base interactions energy: -316.283 where: short stacking energy: -122.347 Base-Backbone interact. energy: 2.581 local terms energy: -130.940951 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 4.473 (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: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -336.399755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.399755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.462022 (E_RNA) where: Base-Base interactions energy: -226.904 where: short stacking energy: -101.683 Base-Backbone interact. energy: -1.469 local terms energy: -116.088928 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -534.987510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.959587 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -162.241 Base-Backbone interact. energy: 1.036 local terms energy: -162.674081 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -531.473863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.739636 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.628 local terms energy: -155.566596 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -42.613 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: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -507.623250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.623250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.306876 (E_RNA) where: Base-Base interactions energy: -363.252 where: short stacking energy: -149.003 Base-Backbone interact. energy: -1.152 local terms energy: -151.902631 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 8.684 (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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -482.641286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.626664 (E_RNA) where: Base-Base interactions energy: -345.917 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.251 local terms energy: -140.458881 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -43.394 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: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -492.928195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.728050 (E_RNA) where: Base-Base interactions energy: -347.558 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.281 local terms energy: -150.888960 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -452.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.938567 (E_RNA) where: Base-Base interactions energy: -316.439 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.597 local terms energy: -138.901893 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -441.234734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.234734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.176224 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -128.269 Base-Backbone interact. energy: -1.502 local terms energy: -146.101612 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -36.753 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: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -446.544566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.544566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.252422 (E_RNA) where: Base-Base interactions energy: -308.753 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.068 local terms energy: -143.430879 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -395.693123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.693123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.813784 (E_RNA) where: Base-Base interactions energy: -272.499 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.629 local terms energy: -126.686034 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -39.070 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: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -333.886452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.886452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.084959 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.635 local terms energy: -111.089815 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -19.422 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: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -541.474650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.474650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.495037 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -157.039 Base-Backbone interact. energy: 1.206 local terms energy: -165.151624 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -531.381425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.381425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.722928 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.203 local terms energy: -151.854990 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -527.973818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.973818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.807285 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.035 local terms energy: -148.557036 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -47.546 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -472.152702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.152702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742523 (E_RNA) where: Base-Base interactions energy: -324.062 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.343 local terms energy: -154.337393 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -41.233 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: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -482.695345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.695345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.148240 (E_RNA) where: Base-Base interactions energy: -338.967 where: short stacking energy: -128.865 Base-Backbone interact. energy: -0.346 local terms energy: -149.835699 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -476.649062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077202 (E_RNA) where: Base-Base interactions energy: -342.480 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.809 local terms energy: -139.788924 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -450.568379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.568379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.048381 (E_RNA) where: Base-Base interactions energy: -327.137 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.312 local terms energy: -128.599392 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 5.480 (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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -447.927637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.927637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857631 (E_RNA) where: Base-Base interactions energy: -309.926 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.513 local terms energy: -145.418467 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -39.136 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: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -423.062632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.062632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.453098 (E_RNA) where: Base-Base interactions energy: -290.720 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.343 local terms energy: -138.389772 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -37.324 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -383.209515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.209515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.427499 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.236 local terms energy: -132.824582 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -19.974 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: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -537.486363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.486363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567668 (E_RNA) where: Base-Base interactions energy: -378.373 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.592 local terms energy: -163.602590 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -533.050708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.050708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.329789 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.601 local terms energy: -155.460338 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -508.922884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.922884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.410116 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.805 local terms energy: -154.495856 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -43.612 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: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -507.708012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.708012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.317134 (E_RNA) where: Base-Base interactions energy: -351.363 where: short stacking energy: -144.573 Base-Backbone interact. energy: -1.702 local terms energy: -161.252120 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -474.226718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.226718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.051343 (E_RNA) where: Base-Base interactions energy: -330.866 where: short stacking energy: -142.273 Base-Backbone interact. energy: 2.688 local terms energy: -152.872773 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -487.391297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.391297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.075335 (E_RNA) where: Base-Base interactions energy: -331.983 where: short stacking energy: -131.422 Base-Backbone interact. energy: -0.720 local terms energy: -159.372480 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -46.261 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -459.424975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.424975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.450104 (E_RNA) where: Base-Base interactions energy: -318.956 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.175 local terms energy: -146.319225 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -43.824 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: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -442.652827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.652827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.605483 (E_RNA) where: Base-Base interactions energy: -308.509 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.132 local terms energy: -141.964716 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -37.518 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: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -413.671235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.671235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.664728 (E_RNA) where: Base-Base interactions energy: -297.077 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.145 local terms energy: -120.442873 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -25.853 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -403.978924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.978924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.235974 (E_RNA) where: Base-Base interactions energy: -285.674 where: short stacking energy: -122.983 Base-Backbone interact. energy: -1.855 local terms energy: -118.707099 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 2.257 (S_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: 466 Temperature: 0.900000 Total energy: -541.608933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619630 (E_RNA) where: Base-Base interactions energy: -390.398 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.745 local terms energy: -155.476054 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -45.100 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: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -534.067889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.902481 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.168 local terms energy: -164.767754 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -47.771 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -513.045408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.045408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.874542 (E_RNA) where: Base-Base interactions energy: -364.659 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.110 local terms energy: -154.105808 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -40.527 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -499.318498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.318498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.806292 (E_RNA) where: Base-Base interactions energy: -355.973 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.171 local terms energy: -152.662369 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -504.475450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.475450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.949684 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.391 local terms energy: -143.845361 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -488.294335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.294335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.346423 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.809 local terms energy: -144.818299 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -46.117 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -460.654501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.654501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.145140 (E_RNA) where: Base-Base interactions energy: -312.489 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.181 local terms energy: -153.474902 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -438.035494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.035494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.193802 (E_RNA) where: Base-Base interactions energy: -318.447 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.085 local terms energy: -127.661660 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -390.380486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.380486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.946319 (E_RNA) where: Base-Base interactions energy: -279.205 where: short stacking energy: -110.256 Base-Backbone interact. energy: -0.543 local terms energy: -118.198206 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -381.275013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.693297 (E_RNA) where: Base-Base interactions energy: -277.687 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.854 local terms energy: -105.152917 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 2.418 (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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -548.699259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.699259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005736 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -157.709 Base-Backbone interact. energy: 0.095 local terms energy: -157.483785 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -39.734 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: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -528.633075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.633075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.578769 (E_RNA) where: Base-Base interactions energy: -374.199 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.730 local terms energy: -159.649936 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.257 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: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -504.008096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.008096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.627564 (E_RNA) where: Base-Base interactions energy: -359.109 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.129 local terms energy: -150.389734 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -43.279 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: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -485.861722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.861722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.384530 (E_RNA) where: Base-Base interactions energy: -339.077 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.770 local terms energy: -153.537915 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -47.995 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -472.992051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.992051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.877327 (E_RNA) where: Base-Base interactions energy: -332.321 where: short stacking energy: -153.033 Base-Backbone interact. energy: -1.085 local terms energy: -145.471337 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -42.550 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -460.248188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.248188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.971523 (E_RNA) where: Base-Base interactions energy: -321.731 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.176 local terms energy: -142.064696 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -38.485 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -431.630168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.630168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.564817 (E_RNA) where: Base-Base interactions energy: -302.249 where: short stacking energy: -124.729 Base-Backbone interact. energy: -0.601 local terms energy: -134.714635 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -397.872466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.144283 (E_RNA) where: Base-Base interactions energy: -268.680 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.058 local terms energy: -132.406622 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -427.957666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.957666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.255760 (E_RNA) where: Base-Base interactions energy: -320.700 where: short stacking energy: -127.603 Base-Backbone interact. energy: -1.152 local terms energy: -113.403332 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -35.495 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -388.666325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.666325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.776044 (E_RNA) where: Base-Base interactions energy: -262.263 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.256 local terms energy: -129.256529 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -31.348 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: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -522.677951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.677951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047095 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.634 local terms energy: -163.625707 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -535.925568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.563252 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.423 local terms energy: -154.632184 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -505.143401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.143401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938595 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.379 local terms energy: -157.708915 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -484.578675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.578675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.867420 (E_RNA) where: Base-Base interactions energy: -332.263 where: short stacking energy: -139.723 Base-Backbone interact. energy: 1.070 local terms energy: -158.674747 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -44.694 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: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -459.000930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.000930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.838285 (E_RNA) where: Base-Base interactions energy: -325.548 where: short stacking energy: -137.617 Base-Backbone interact. energy: 2.458 local terms energy: -139.748900 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -460.337685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.337685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.143371 (E_RNA) where: Base-Base interactions energy: -315.177 where: short stacking energy: -127.527 Base-Backbone interact. energy: -0.415 local terms energy: -149.551351 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -39.119 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -436.142071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.142071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.831820 (E_RNA) where: Base-Base interactions energy: -317.416 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.616 local terms energy: -124.799900 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -40.529 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -383.309461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.309461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.701506 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.922 local terms energy: -123.841069 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -443.321441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.321441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.405119 (E_RNA) where: Base-Base interactions energy: -315.258 where: short stacking energy: -127.843 Base-Backbone interact. energy: -0.095 local terms energy: -137.052197 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -362.430956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.735350 (E_RNA) where: Base-Base interactions energy: -269.633 where: short stacking energy: -102.451 Base-Backbone interact. energy: 2.078 local terms energy: -103.180330 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -20.534 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -534.280052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.280052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125628 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.583 local terms energy: -171.674498 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -514.816875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.816875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.629942 (E_RNA) where: Base-Base interactions energy: -358.198 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.302 local terms energy: -163.129903 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -45.239 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: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -527.472848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.472848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.181122 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -154.722 Base-Backbone interact. energy: 1.081 local terms energy: -144.271629 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -43.180 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: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -486.725975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.179053 (E_RNA) where: Base-Base interactions energy: -337.122 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.694 local terms energy: -153.363425 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -479.895262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.895262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.763560 (E_RNA) where: Base-Base interactions energy: -331.532 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.351 local terms energy: -152.880504 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -494.398438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.398438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.960982 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.209 local terms energy: -141.275717 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -430.346858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.346858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.435577 (E_RNA) where: Base-Base interactions energy: -288.827 where: short stacking energy: -130.484 Base-Backbone interact. energy: -0.188 local terms energy: -142.420547 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -33.723 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -436.646042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.646042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.264990 (E_RNA) where: Base-Base interactions energy: -315.047 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.091 local terms energy: -130.126380 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -39.063 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: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -355.192329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.347096 (E_RNA) where: Base-Base interactions energy: -243.794 where: short stacking energy: -108.815 Base-Backbone interact. energy: -1.110 local terms energy: -111.443316 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -30.200 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -334.339624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.339624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.696888 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -80.283 Base-Backbone interact. energy: -0.956 local terms energy: -116.068110 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -17.985 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -528.127174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.127174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751649 (E_RNA) where: Base-Base interactions energy: -368.581 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.065 local terms energy: -165.105261 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -39.833 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -515.189017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.189017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.111800 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.186 local terms energy: -161.714764 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 7.923 (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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -519.594599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.594599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232244 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.085 local terms energy: -142.790021 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -38.805 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -468.512213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.512213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.336874 (E_RNA) where: Base-Base interactions energy: -329.709 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.277 local terms energy: -145.350666 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -492.712652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.094673 (E_RNA) where: Base-Base interactions energy: -351.481 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.241 local terms energy: -147.372843 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -478.589311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.589311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.636431 (E_RNA) where: Base-Base interactions energy: -335.045 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.770 local terms energy: -146.821458 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -41.274 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -442.503786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.503786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.787801 (E_RNA) where: Base-Base interactions energy: -295.385 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.062 local terms energy: -149.341415 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -42.688 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -418.975373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.975373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.947184 (E_RNA) where: Base-Base interactions energy: -297.903 where: short stacking energy: -129.145 Base-Backbone interact. energy: -0.610 local terms energy: -122.434246 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -30.945 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: 470 Temperature: 1.300000 Total energy: -384.519889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.519889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.040210 (E_RNA) where: Base-Base interactions energy: -283.681 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.695 local terms energy: -105.664603 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -378.311703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.311703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.318786 (E_RNA) where: Base-Base interactions energy: -266.487 where: short stacking energy: -120.135 Base-Backbone interact. energy: -1.209 local terms energy: -111.622180 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 1.007 (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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -538.923832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.923832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.881457 (E_RNA) where: Base-Base interactions energy: -377.647 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.240 local terms energy: -166.994422 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -532.195387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.195387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509204 (E_RNA) where: Base-Base interactions energy: -385.747 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.879 local terms energy: -152.883193 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -512.168006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.168006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.428857 (E_RNA) where: Base-Base interactions energy: -362.342 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.580 local terms energy: -156.507556 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -47.271 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -470.366896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.366896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.644382 (E_RNA) where: Base-Base interactions energy: -323.211 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.383 local terms energy: -153.049647 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -463.174749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.174749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285126 (E_RNA) where: Base-Base interactions energy: -322.257 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.204 local terms energy: -150.824031 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -501.679645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.679645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.341140 (E_RNA) where: Base-Base interactions energy: -354.426 where: short stacking energy: -153.203 Base-Backbone interact. energy: 1.997 local terms energy: -153.912111 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -430.000250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.000250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.292781 (E_RNA) where: Base-Base interactions energy: -301.818 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.119 local terms energy: -131.355221 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 3.293 (S_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: 471 Temperature: 1.250000 Total energy: -367.112714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.112714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.048385 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -114.329 Base-Backbone interact. energy: 0.007 local terms energy: -111.691874 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -397.148452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.148452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.317936 (E_RNA) where: Base-Base interactions energy: -276.798 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.650 local terms energy: -121.869599 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -27.260 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -369.212344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.212344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.550823 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.157 local terms energy: -114.203851 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -546.901289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.901289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.999736 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.754 local terms energy: -167.786929 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.836 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -514.557677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810592 (E_RNA) where: Base-Base interactions energy: -360.255 where: short stacking energy: -145.301 Base-Backbone interact. energy: -1.134 local terms energy: -161.421199 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -45.444 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -517.780915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.780915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.035985 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.043 local terms energy: -159.980094 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -476.245061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.245061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216644 (E_RNA) where: Base-Base interactions energy: -329.469 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.087 local terms energy: -153.660902 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -482.458011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.458011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.281377 (E_RNA) where: Base-Base interactions energy: -341.958 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.656 local terms energy: -147.667465 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -484.708826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.543116 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.159 local terms energy: -139.635260 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -47.928 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -429.045372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.045372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.583877 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -134.271 Base-Backbone interact. energy: -1.195 local terms energy: -125.805161 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -36.721 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: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -372.464473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.464473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.656835 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -112.023 Base-Backbone interact. energy: -0.519 local terms energy: -109.845325 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 3.192 (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: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -421.143026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.143026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.935353 (E_RNA) where: Base-Base interactions energy: -296.029 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.620 local terms energy: -130.286426 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -392.387326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.387326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.821182 (E_RNA) where: Base-Base interactions energy: -274.767 where: short stacking energy: -112.917 Base-Backbone interact. energy: 0.634 local terms energy: -119.688016 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -542.868611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.868611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543740 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.053 local terms energy: -164.328642 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -522.410933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.105641 (E_RNA) where: Base-Base interactions energy: -357.256 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.085 local terms energy: -170.764977 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -501.941666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.490083 (E_RNA) where: Base-Base interactions energy: -352.342 where: short stacking energy: -156.000 Base-Backbone interact. energy: -1.322 local terms energy: -154.826060 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -488.722686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.722686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.442745 (E_RNA) where: Base-Base interactions energy: -347.357 where: short stacking energy: -151.984 Base-Backbone interact. energy: -1.691 local terms energy: -146.394164 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -459.400030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.630008 (E_RNA) where: Base-Base interactions energy: -318.532 where: short stacking energy: -146.474 Base-Backbone interact. energy: 0.367 local terms energy: -146.464905 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -42.437 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: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -464.350933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.350933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.937781 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.404 local terms energy: -138.524154 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -420.063375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.063375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.327605 (E_RNA) where: Base-Base interactions energy: -292.418 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.557 local terms energy: -129.352446 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -31.623 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: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -400.244814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.244814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.225908 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.374 local terms energy: -109.631300 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -347.511632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.511632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.366265 (E_RNA) where: Base-Base interactions energy: -233.854 where: short stacking energy: -101.066 Base-Backbone interact. energy: -1.778 local terms energy: -115.735136 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -365.652762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.652762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.907191 (E_RNA) where: Base-Base interactions energy: -252.021 where: short stacking energy: -100.504 Base-Backbone interact. energy: -1.257 local terms energy: -117.630017 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -25.908 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: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -535.782522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.782522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.367643 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.578 local terms energy: -169.538798 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -519.986100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923370 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.349 local terms energy: -154.000931 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -499.043362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.043362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.854750 (E_RNA) where: Base-Base interactions energy: -350.277 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.157 local terms energy: -154.421030 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -42.779 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -495.321650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.321650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.694617 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -149.355 Base-Backbone interact. energy: 0.457 local terms energy: -152.521910 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.499 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: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -492.265214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.265214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.822451 (E_RNA) where: Base-Base interactions energy: -348.289 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.920 local terms energy: -149.613872 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -465.695811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.695811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.683891 (E_RNA) where: Base-Base interactions energy: -337.391 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.059 local terms energy: -133.233465 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -39.059 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -452.051138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.051138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.506125 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.911 local terms energy: -135.895201 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -414.284027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.284027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.809018 (E_RNA) where: Base-Base interactions energy: -299.534 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.891 local terms energy: -122.383629 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 8.525 (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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -369.249187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.249187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.804118 (E_RNA) where: Base-Base interactions energy: -255.296 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.496 local terms energy: -115.011715 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -333.063737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.063737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.498825 (E_RNA) where: Base-Base interactions energy: -244.406 where: short stacking energy: -93.489 Base-Backbone interact. energy: 2.061 local terms energy: -95.154174 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -546.147649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816227 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.222 local terms energy: -164.209415 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.950 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: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -495.623993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.623993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.941371 (E_RNA) where: Base-Base interactions energy: -353.118 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.013 local terms energy: -146.809738 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.232 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: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -510.873846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.747560 (E_RNA) where: Base-Base interactions energy: -360.280 where: short stacking energy: -156.985 Base-Backbone interact. energy: -1.464 local terms energy: -155.002812 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -499.508239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.508239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.595835 (E_RNA) where: Base-Base interactions energy: -351.818 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.019 local terms energy: -153.758520 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -47.008 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -494.301689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.301689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219566 (E_RNA) where: Base-Base interactions energy: -347.389 where: short stacking energy: -157.035 Base-Backbone interact. energy: -1.161 local terms energy: -150.670398 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -468.865043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.865043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.031815 (E_RNA) where: Base-Base interactions energy: -338.691 where: short stacking energy: -125.377 Base-Backbone interact. energy: -0.515 local terms energy: -133.825953 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -423.605733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.605733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.818035 (E_RNA) where: Base-Base interactions energy: -296.598 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.704 local terms energy: -137.515729 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 11.212 (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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -399.798849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.798849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.386727 (E_RNA) where: Base-Base interactions energy: -275.736 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.958 local terms energy: -124.693016 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -422.400198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.400198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.946219 (E_RNA) where: Base-Base interactions energy: -302.514 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.150 local terms energy: -125.281928 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.948 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: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -335.773234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.773234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.692582 (E_RNA) where: Base-Base interactions energy: -235.636 where: short stacking energy: -86.297 Base-Backbone interact. energy: -1.033 local terms energy: -103.023068 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -541.623542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843361 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.153 local terms energy: -162.989605 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -498.154789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.154789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.551204 (E_RNA) where: Base-Base interactions energy: -353.113 where: short stacking energy: -154.553 Base-Backbone interact. energy: 1.294 local terms energy: -150.732583 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -502.078622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.078622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.497538 (E_RNA) where: Base-Base interactions energy: -356.254 where: short stacking energy: -153.241 Base-Backbone interact. energy: -1.180 local terms energy: -150.063285 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -43.185 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -490.795425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.795425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308960 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -152.613 Base-Backbone interact. energy: -1.724 local terms energy: -147.294576 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -487.061894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.061894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.860782 (E_RNA) where: Base-Base interactions energy: -346.164 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.109 local terms energy: -148.588153 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -469.299149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.299149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.195102 (E_RNA) where: Base-Base interactions energy: -327.750 where: short stacking energy: -141.289 Base-Backbone interact. energy: 0.432 local terms energy: -147.877221 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -41.029 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -445.071546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.071546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270284 (E_RNA) where: Base-Base interactions energy: -315.870 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.476 local terms energy: -132.925044 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -388.595019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.595019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313899 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -106.805 Base-Backbone interact. energy: 0.309 local terms energy: -135.737224 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -387.417767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.417767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.291547 (E_RNA) where: Base-Base interactions energy: -274.761 where: short stacking energy: -115.393 Base-Backbone interact. energy: -0.232 local terms energy: -120.299057 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -355.041392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.041392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.547824 (E_RNA) where: Base-Base interactions energy: -264.240 where: short stacking energy: -106.288 Base-Backbone interact. energy: 2.999 local terms energy: -97.306691 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -540.898327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.898327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.069193 (E_RNA) where: Base-Base interactions energy: -381.886 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.453 local terms energy: -162.730191 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -47.680 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -518.300991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.919945 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -137.265 Base-Backbone interact. energy: -1.133 local terms energy: -167.997126 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -44.298 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -502.501756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.501756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247301 (E_RNA) where: Base-Base interactions energy: -357.384 where: short stacking energy: -137.931 Base-Backbone interact. energy: 0.446 local terms energy: -151.308541 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -41.942 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: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -496.912338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.713669 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.521 local terms energy: -146.948209 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -42.970 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -469.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656225 (E_RNA) where: Base-Base interactions energy: -331.043 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.095 local terms energy: -144.517773 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -43.998 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -462.748313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.748313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.676979 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -122.247 Base-Backbone interact. energy: 0.521 local terms energy: -142.079593 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -36.452 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: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -458.359919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.359919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.812457 (E_RNA) where: Base-Base interactions energy: -322.895 where: short stacking energy: -139.193 Base-Backbone interact. energy: -0.162 local terms energy: -142.755105 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -39.786 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: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -395.507969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.507969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.317709 (E_RNA) where: Base-Base interactions energy: -273.497 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.910 local terms energy: -123.910995 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -33.818 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -369.644925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.644925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.553471 (E_RNA) where: Base-Base interactions energy: -255.803 where: short stacking energy: -112.737 Base-Backbone interact. energy: 2.307 local terms energy: -117.057949 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -343.050859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.050859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.232276 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.446 local terms energy: -114.755049 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -556.585230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.585230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913907 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -168.142 Base-Backbone interact. energy: 0.663 local terms energy: -173.106342 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.371 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -527.491128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.491128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.989159 (E_RNA) where: Base-Base interactions energy: -367.310 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.842 local terms energy: -165.837529 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.406 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -527.513803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.513803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.576414 (E_RNA) where: Base-Base interactions energy: -376.556 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.137 local terms energy: -157.882730 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -45.151 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -454.616261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.616261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.396295 (E_RNA) where: Base-Base interactions energy: -317.226 where: short stacking energy: -137.102 Base-Backbone interact. energy: 3.155 local terms energy: -142.325713 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -454.591741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.591741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.438924 (E_RNA) where: Base-Base interactions energy: -320.069 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.695 local terms energy: -138.674442 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -38.602 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -448.499621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.499621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.609243 (E_RNA) where: Base-Base interactions energy: -318.374 where: short stacking energy: -129.572 Base-Backbone interact. energy: 0.244 local terms energy: -134.478666 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -34.062 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -453.554109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.554109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.502236 (E_RNA) where: Base-Base interactions energy: -324.641 where: short stacking energy: -138.884 Base-Backbone interact. energy: 0.327 local terms energy: -134.187712 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -393.537182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.537182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.153450 (E_RNA) where: Base-Base interactions energy: -272.803 where: short stacking energy: -117.336 Base-Backbone interact. energy: -1.148 local terms energy: -126.202391 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -362.154186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.982368 (E_RNA) where: Base-Base interactions energy: -247.067 where: short stacking energy: -93.324 Base-Backbone interact. energy: 0.165 local terms energy: -124.080013 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 8.828 (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: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -375.403468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.403468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.795465 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -95.506 Base-Backbone interact. energy: 0.584 local terms energy: -128.612470 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -546.470787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.470787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.899582 (E_RNA) where: Base-Base interactions energy: -380.885 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.776 local terms energy: -171.238344 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -525.716188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.716188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719453 (E_RNA) where: Base-Base interactions energy: -373.894 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.079 local terms energy: -158.747079 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.331 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: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -518.265817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.333095 (E_RNA) where: Base-Base interactions energy: -354.471 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.667 local terms energy: -167.194598 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -482.451576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.451576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.158829 (E_RNA) where: Base-Base interactions energy: -333.942 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.625 local terms energy: -152.591678 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -458.012521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.012521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.899189 (E_RNA) where: Base-Base interactions energy: -332.820 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.350 local terms energy: -126.728704 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -465.373407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.373407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.761933 (E_RNA) where: Base-Base interactions energy: -317.272 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.715 local terms energy: -151.775300 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -42.497 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -454.194760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.194760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.922747 (E_RNA) where: Base-Base interactions energy: -313.130 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.065 local terms energy: -146.728403 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -373.841106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.841106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.608381 (E_RNA) where: Base-Base interactions energy: -262.799 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.693 local terms energy: -114.117076 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -374.502233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.502233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.617613 (E_RNA) where: Base-Base interactions energy: -256.791 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.197 local terms energy: -120.629729 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -29.830 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: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -381.321808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.321808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.249580 (E_RNA) where: Base-Base interactions energy: -258.510 where: short stacking energy: -115.444 Base-Backbone interact. energy: -1.143 local terms energy: -123.597144 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -548.492526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961943 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.284 local terms energy: -160.956010 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -525.153401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.153401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.405942 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -153.476 Base-Backbone interact. energy: -1.332 local terms energy: -156.398964 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -46.711 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -520.142192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.107289 (E_RNA) where: Base-Base interactions energy: -368.357 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.136 local terms energy: -157.614035 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -489.443192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.443192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.510017 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.569 local terms energy: -143.004604 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -487.477952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.477952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.294706 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.170 local terms energy: -136.085639 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -38.216 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -442.625783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.625783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.694691 (E_RNA) where: Base-Base interactions energy: -297.620 where: short stacking energy: -137.130 Base-Backbone interact. energy: -1.513 local terms energy: -145.561368 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -454.417317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.417317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.295745 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.328 local terms energy: -127.726082 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.564 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -391.508222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.508222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.916030 (E_RNA) where: Base-Base interactions energy: -280.985 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.809 local terms energy: -112.122825 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -28.966 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -392.528639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.528639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.896413 (E_RNA) where: Base-Base interactions energy: -267.370 where: short stacking energy: -114.272 Base-Backbone interact. energy: -1.002 local terms energy: -125.524325 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -395.204406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.896126 (E_RNA) where: Base-Base interactions energy: -276.468 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.547 local terms energy: -119.881149 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -31.998 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -547.804168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.804168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180958 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.175 local terms energy: -169.129581 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -522.032130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.032130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.915534 (E_RNA) where: Base-Base interactions energy: -370.271 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.189 local terms energy: -158.455715 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -499.262071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.262071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.947862 (E_RNA) where: Base-Base interactions energy: -348.162 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.074 local terms energy: -156.712419 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -507.774109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.774109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.049486 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -156.521 Base-Backbone interact. energy: 3.314 local terms energy: -139.614857 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 4.275 (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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -496.172535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.172535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807302 (E_RNA) where: Base-Base interactions energy: -355.373 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.483 local terms energy: -146.951663 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -40.123 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: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -435.089339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.089339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.335959 (E_RNA) where: Base-Base interactions energy: -307.048 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.730 local terms energy: -133.557708 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -33.308 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -433.491916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.491916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.861171 (E_RNA) where: Base-Base interactions energy: -308.215 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.270 local terms energy: -126.376058 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 1.369 (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: 481 Temperature: 1.250000 Total energy: -427.966656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.966656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.517168 (E_RNA) where: Base-Base interactions energy: -301.917 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.359 local terms energy: -127.241643 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 1.551 (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: 481 Temperature: 1.300000 Total energy: -371.356449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.078513 (E_RNA) where: Base-Base interactions energy: -259.882 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.449 local terms energy: -112.747973 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -19.524 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -355.279385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.279385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.096863 (E_RNA) where: Base-Base interactions energy: -253.067 where: short stacking energy: -103.291 Base-Backbone interact. energy: -0.291 local terms energy: -104.739403 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -22.086 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -534.396217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.396217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095689 (E_RNA) where: Base-Base interactions energy: -375.380 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.591 local terms energy: -167.124692 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -519.666529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.666529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041528 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.191 local terms energy: -151.052883 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -45.226 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: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -506.056064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.056064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.050254 (E_RNA) where: Base-Base interactions energy: -358.071 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.325 local terms energy: -153.654141 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -43.658 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -499.485765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.485765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.949578 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.005 local terms energy: -147.198030 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -470.150265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988524 (E_RNA) where: Base-Base interactions energy: -340.265 where: short stacking energy: -142.706 Base-Backbone interact. energy: -1.022 local terms energy: -137.701556 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 8.838 (S_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: -482.160173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.160173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.917709 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.008 local terms energy: -161.360917 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.220 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -440.567703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.567703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.535217 (E_RNA) where: Base-Base interactions energy: -302.466 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.096 local terms energy: -143.973571 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -430.682362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.682362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.696369 (E_RNA) where: Base-Base interactions energy: -297.812 where: short stacking energy: -132.235 Base-Backbone interact. energy: -1.663 local terms energy: -134.221327 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -398.635332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.635332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.909334 (E_RNA) where: Base-Base interactions energy: -272.253 where: short stacking energy: -115.280 Base-Backbone interact. energy: -1.142 local terms energy: -126.514023 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -348.264774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.264774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.406290 (E_RNA) where: Base-Base interactions energy: -230.622 where: short stacking energy: -89.731 Base-Backbone interact. energy: -0.434 local terms energy: -121.350146 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -23.113 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -506.973013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.973013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.104165 (E_RNA) where: Base-Base interactions energy: -350.657 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.027 local terms energy: -163.420598 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -49.625 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -538.815738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.815738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130486 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.067 local terms energy: -155.937898 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -43.562 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -512.088317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.532537 (E_RNA) where: Base-Base interactions energy: -344.832 where: short stacking energy: -148.537 Base-Backbone interact. energy: 0.538 local terms energy: -172.238625 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -510.968070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.968070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.848122 (E_RNA) where: Base-Base interactions energy: -361.739 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.020 local terms energy: -155.089381 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -43.913 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -471.464243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.464243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.224326 (E_RNA) where: Base-Base interactions energy: -324.623 where: short stacking energy: -145.821 Base-Backbone interact. energy: -1.670 local terms energy: -151.931752 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -487.905808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.905808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.370042 (E_RNA) where: Base-Base interactions energy: -340.912 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.013 local terms energy: -154.445347 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -437.056931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.056931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.872763 (E_RNA) where: Base-Base interactions energy: -316.682 where: short stacking energy: -134.579 Base-Backbone interact. energy: -0.166 local terms energy: -128.025188 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -396.856382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.856382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.573890 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -120.637 Base-Backbone interact. energy: -1.408 local terms energy: -135.141014 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -386.115523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.270875 (E_RNA) where: Base-Base interactions energy: -264.076 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.885 local terms energy: -122.309457 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -25.683 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -332.771980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.771980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.013642 (E_RNA) where: Base-Base interactions energy: -237.482 where: short stacking energy: -91.980 Base-Backbone interact. energy: 1.738 local terms energy: -101.268999 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -13.189 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: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -547.896379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.078103 (E_RNA) where: Base-Base interactions energy: -391.714 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.277 local terms energy: -162.086379 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -531.667703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.624419 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.535 local terms energy: -151.637170 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -516.126372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.383515 (E_RNA) where: Base-Base interactions energy: -352.048 where: short stacking energy: -148.827 Base-Backbone interact. energy: -1.080 local terms energy: -168.255660 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -45.220 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -509.282392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.282392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.385062 (E_RNA) where: Base-Base interactions energy: -366.301 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.156 local terms energy: -147.927496 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -456.040324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.040324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.908058 (E_RNA) where: Base-Base interactions energy: -320.394 where: short stacking energy: -131.778 Base-Backbone interact. energy: -1.161 local terms energy: -141.353556 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -470.080418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.682168 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.047 local terms energy: -154.199661 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -44.680 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: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -415.452719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.452719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.211389 (E_RNA) where: Base-Base interactions energy: -284.961 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.362 local terms energy: -132.888151 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -29.142 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -423.875904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.875904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.853307 (E_RNA) where: Base-Base interactions energy: -293.955 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.346 local terms energy: -136.552299 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -401.437826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.437826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.119035 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.084 local terms energy: -125.863358 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -343.864991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.864991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.719133 (E_RNA) where: Base-Base interactions energy: -234.174 where: short stacking energy: -100.879 Base-Backbone interact. energy: -1.224 local terms energy: -114.320558 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -11.420 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -548.475551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.475551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.242065 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.202 local terms energy: -176.686865 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -526.308146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.308146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.643562 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.990 local terms energy: -163.805718 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -46.399 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: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -522.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.064089 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.206 local terms energy: -151.456697 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -518.190725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.190725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157439 (E_RNA) where: Base-Base interactions energy: -367.012 where: short stacking energy: -153.636 Base-Backbone interact. energy: -1.187 local terms energy: -156.958551 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -45.777 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -487.349035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.349035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.155957 (E_RNA) where: Base-Base interactions energy: -340.614 where: short stacking energy: -153.934 Base-Backbone interact. energy: 1.097 local terms energy: -153.638948 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -46.735 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: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -453.151147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.151147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.468801 (E_RNA) where: Base-Base interactions energy: -326.982 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.643 local terms energy: -130.843608 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -36.705 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: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -426.016668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.016668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.956730 (E_RNA) where: Base-Base interactions energy: -294.111 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.843 local terms energy: -133.002266 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -38.341 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -416.164437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.164437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.756358 (E_RNA) where: Base-Base interactions energy: -274.831 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.130 local terms energy: -143.795008 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -442.967763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.967763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.341503 (E_RNA) where: Base-Base interactions energy: -311.112 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.355 local terms energy: -134.873938 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -29.334 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -340.876088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.876088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.348800 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.695 local terms energy: -104.960445 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -543.357287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732939 (E_RNA) where: Base-Base interactions energy: -382.054 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.575 local terms energy: -167.104221 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.528 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: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -527.485812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040013 (E_RNA) where: Base-Base interactions energy: -373.234 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.136 local terms energy: -159.669477 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -45.042 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: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -515.248795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.248795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827674 (E_RNA) where: Base-Base interactions energy: -361.542 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.012 local terms energy: -159.273008 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.231 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -493.997797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.997797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551684 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -153.460 Base-Backbone interact. energy: -1.769 local terms energy: -151.941242 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -44.003 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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -491.208439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.208439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.951308 (E_RNA) where: Base-Base interactions energy: -333.949 where: short stacking energy: -134.034 Base-Backbone interact. energy: 0.334 local terms energy: -161.336054 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -468.915882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.915882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717047 (E_RNA) where: Base-Base interactions energy: -328.817 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.127 local terms energy: -143.773055 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -428.839039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.839039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.297762 (E_RNA) where: Base-Base interactions energy: -292.531 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.081 local terms energy: -139.686524 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -45.604 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -430.737786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.737786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.214667 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -128.629 Base-Backbone interact. energy: 0.105 local terms energy: -129.280373 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -409.099667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.099667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.120193 (E_RNA) where: Base-Base interactions energy: -296.626 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.555 local terms energy: -120.939122 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -335.429379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.429379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.463692 (E_RNA) where: Base-Base interactions energy: -234.045 where: short stacking energy: -92.889 Base-Backbone interact. energy: -1.118 local terms energy: -106.300810 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -15.433 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -548.451869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381898 (E_RNA) where: Base-Base interactions energy: -388.361 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.028 local terms energy: -166.992251 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -523.473319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.473319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488675 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.314 local terms energy: -166.034998 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -510.327598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637596 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.032 local terms energy: -159.524362 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -41.970 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: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -507.381702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.381702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382380 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.490 local terms energy: -156.227690 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -489.120137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.543183 (E_RNA) where: Base-Base interactions energy: -342.035 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.587 local terms energy: -152.920881 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -477.524314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.524314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236874 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.064 local terms energy: -150.080915 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -43.536 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: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -411.679070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.679070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.039722 (E_RNA) where: Base-Base interactions energy: -278.271 where: short stacking energy: -123.028 Base-Backbone interact. energy: 0.397 local terms energy: -136.165901 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -398.131120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.131120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.063124 (E_RNA) where: Base-Base interactions energy: -284.534 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.298 local terms energy: -116.231282 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -382.418275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.418275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.983073 (E_RNA) where: Base-Base interactions energy: -264.061 where: short stacking energy: -106.837 Base-Backbone interact. energy: -0.861 local terms energy: -119.061551 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -26.520 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: 487 Temperature: 1.350000 Total energy: -351.965822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.965822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.608393 (E_RNA) where: Base-Base interactions energy: -244.763 where: short stacking energy: -110.316 Base-Backbone interact. energy: 0.241 local terms energy: -113.086786 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -25.185 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -546.164296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673815 (E_RNA) where: Base-Base interactions energy: -385.115 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.131 local terms energy: -166.428298 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -530.158040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760916 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.134 local terms energy: -161.336903 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -45.513 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: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -524.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.158729 (E_RNA) where: Base-Base interactions energy: -357.245 where: short stacking energy: -150.448 Base-Backbone interact. energy: 0.009 local terms energy: -172.922719 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -44.297 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -512.170386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.170386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490235 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.635 local terms energy: -157.627415 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -475.201028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.201028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.370944 (E_RNA) where: Base-Base interactions energy: -338.556 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.097 local terms energy: -144.718038 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -485.977753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.977753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.633815 (E_RNA) where: Base-Base interactions energy: -354.223 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.191 local terms energy: -139.220257 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -447.204595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.204595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.415931 (E_RNA) where: Base-Base interactions energy: -310.125 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.001 local terms energy: -143.289805 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -45.461 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -406.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.618536 (E_RNA) where: Base-Base interactions energy: -283.795 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.080 local terms energy: -123.743502 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -362.709766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.709766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.546907 (E_RNA) where: Base-Base interactions energy: -257.803 where: short stacking energy: -107.260 Base-Backbone interact. energy: -0.471 local terms energy: -110.273379 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -26.413 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: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -360.804925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.804925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.224237 (E_RNA) where: Base-Base interactions energy: -252.613 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.773 local terms energy: -111.837826 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -25.578 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: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -551.187673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449522 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.250 local terms energy: -164.089352 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -528.862554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.862554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461391 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.270 local terms energy: -162.433362 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -528.513179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.513179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.500360 (E_RNA) where: Base-Base interactions energy: -367.486 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.059 local terms energy: -166.955935 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -491.006507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.006507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.119703 (E_RNA) where: Base-Base interactions energy: -352.204 where: short stacking energy: -143.036 Base-Backbone interact. energy: 0.081 local terms energy: -142.997033 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -40.977 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -487.120337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.120337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.466121 (E_RNA) where: Base-Base interactions energy: -349.025 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.421 local terms energy: -146.020640 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 8.346 (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: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -486.939869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.939869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849573 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.968 local terms energy: -136.996710 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -32.852 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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -427.605498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.605498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.821488 (E_RNA) where: Base-Base interactions energy: -299.332 where: short stacking energy: -129.076 Base-Backbone interact. energy: -0.213 local terms energy: -130.276176 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 2.216 (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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -417.204198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.204198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.647451 (E_RNA) where: Base-Base interactions energy: -296.611 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.689 local terms energy: -124.346921 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -371.999181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.999181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.847403 (E_RNA) where: Base-Base interactions energy: -260.329 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.730 local terms energy: -112.788034 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -24.318 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: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -371.921428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.921428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.326959 (E_RNA) where: Base-Base interactions energy: -255.958 where: short stacking energy: -108.930 Base-Backbone interact. energy: 2.382 local terms energy: -121.750683 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -535.439948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.322768 (E_RNA) where: Base-Base interactions energy: -375.478 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.095 local terms energy: -164.749357 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.023 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -531.396154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.845663 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.176 local terms energy: -171.286173 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -45.936 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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -520.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.255929 (E_RNA) where: Base-Base interactions energy: -361.445 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.778 local terms energy: -165.032981 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -49.237 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -509.702870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.702870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.856166 (E_RNA) where: Base-Base interactions energy: -360.995 where: short stacking energy: -141.329 Base-Backbone interact. energy: 0.582 local terms energy: -156.443368 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -43.582 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -493.070988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.070988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.672033 (E_RNA) where: Base-Base interactions energy: -350.858 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.139 local terms energy: -148.674812 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 6.601 (S_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: 490 Temperature: 1.150000 Total energy: -481.916373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.916373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.637416 (E_RNA) where: Base-Base interactions energy: -347.442 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.286 local terms energy: -141.909264 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.981 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: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -452.995092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.995092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.061071 (E_RNA) where: Base-Base interactions energy: -322.012 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.940 local terms energy: -137.109315 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.619 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -395.970042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.970042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.021604 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.719 local terms energy: -118.645673 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -32.983 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: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -400.692725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.692725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.842235 (E_RNA) where: Base-Base interactions energy: -283.109 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.735 local terms energy: -118.998313 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -353.233150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.464252 (E_RNA) where: Base-Base interactions energy: -240.589 where: short stacking energy: -87.381 Base-Backbone interact. energy: 1.919 local terms energy: -118.794026 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -16.967 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -543.858761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440328 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.127 local terms energy: -170.175560 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -45.793 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -539.113171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.164684 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.775 local terms energy: -171.497592 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -518.972738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.972738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.969958 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.716 local terms energy: -150.301889 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -43.484 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: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -486.688893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.688893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.474966 (E_RNA) where: Base-Base interactions energy: -339.367 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.446 local terms energy: -153.661500 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -489.946880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.946880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.889955 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.493 local terms energy: -148.765527 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -491.770726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.770726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.122302 (E_RNA) where: Base-Base interactions energy: -347.822 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.819 local terms energy: -148.480786 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -47.944 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -449.852948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.852948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.861573 (E_RNA) where: Base-Base interactions energy: -311.136 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.638 local terms energy: -148.087625 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 10.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -412.119449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.119449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.077841 (E_RNA) where: Base-Base interactions energy: -288.281 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.277 local terms energy: -124.519379 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.958 (S_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: 491 Temperature: 1.300000 Total energy: -387.836913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.836913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.043956 (E_RNA) where: Base-Base interactions energy: -267.973 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.427 local terms energy: -123.643645 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -345.759445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.759445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.710385 (E_RNA) where: Base-Base interactions energy: -240.747 where: short stacking energy: -88.683 Base-Backbone interact. energy: 0.427 local terms energy: -108.391001 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/RBN_QT45-11c63694_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -541.962491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.962491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.356443 (E_RNA) where: Base-Base interactions energy: -381.126 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.641 local terms energy: -164.588583 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -528.471211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.471211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.323131 (E_RNA) where: Base-Base interactions energy: -368.435 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.340 local terms energy: -165.548735 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -45.882 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: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -491.706039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.706039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.892809 (E_RNA) where: Base-Base interactions energy: -343.118 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.019 local terms energy: -153.755318 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.623 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -508.081877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622692 (E_RNA) where: Base-Base interactions energy: -359.200 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.358 local terms energy: -155.063983 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -40.428 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: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -486.689320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152911 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.207 local terms energy: -157.568788 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -478.002992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.002992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660601 (E_RNA) where: Base-Base interactions energy: -326.601 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.401 local terms energy: -161.658443 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 10.658 (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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -431.064492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.064492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.157582 (E_RNA) where: Base-Base interactions energy: -303.741 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.094 local terms energy: -131.323348 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -398.157832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.157832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.451811 (E_RNA) where: Base-Base interactions energy: -278.877 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.142 local terms energy: -121.432055 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -378.590668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.590668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.893506 (E_RNA) where: Base-Base interactions energy: -261.318 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.503 local terms energy: -121.072473 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -401.985810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.985810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.612927 (E_RNA) where: Base-Base interactions energy: -278.787 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.410 local terms energy: -124.416101 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)