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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/S8_RNA-96034b2b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S8_RNA-96034b2b/inputs/seq.fa: 1 curr_seq: _AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACGCGCCUCCUUCGCCGAGAAGACGGCACAGCUGGAGCGCU 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 43 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((...((((......))))......)))))))._ nucl1: 18, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 17, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 15, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 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 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (S_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: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 267.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 267.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800475 (E_RNA) where: Base-Base interactions energy: -3.085 where: short stacking energy: -3.085 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 438.321 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -424.096175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.096175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.652482 (E_RNA) where: Base-Base interactions energy: -286.963 where: short stacking energy: -130.545 Base-Backbone interact. energy: -2.207 local terms energy: -136.482822 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -411.774583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.774583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.576849 (E_RNA) where: Base-Base interactions energy: -276.796 where: short stacking energy: -131.555 Base-Backbone interact. energy: -0.603 local terms energy: -136.177984 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -29.940 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -360.654424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.654424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.876201 (E_RNA) where: Base-Base interactions energy: -243.535 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.847 local terms energy: -118.494474 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -349.216541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.216541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.142757 (E_RNA) where: Base-Base interactions energy: -226.578 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.772 local terms energy: -122.793527 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -248.698898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.698898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.168531 (E_RNA) where: Base-Base interactions energy: -159.996 where: short stacking energy: -71.728 Base-Backbone interact. energy: -1.652 local terms energy: -97.520600 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 10.470 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -343.539089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.539089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.162329 (E_RNA) where: Base-Base interactions energy: -235.541 where: short stacking energy: -92.079 Base-Backbone interact. energy: 0.307 local terms energy: -108.927841 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -327.866940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.866940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203292 (E_RNA) where: Base-Base interactions energy: -215.686 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.316 local terms energy: -116.200872 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -305.249235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.249235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.484517 (E_RNA) where: Base-Base interactions energy: -213.094 where: short stacking energy: -88.263 Base-Backbone interact. energy: 0.690 local terms energy: -94.080337 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -9.721 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -340.204738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.204738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.591144 (E_RNA) where: Base-Base interactions energy: -242.894 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.377 local terms energy: -97.320970 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -225.166236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.166236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.421968 (E_RNA) where: Base-Base interactions energy: -153.026 where: short stacking energy: -64.371 Base-Backbone interact. energy: 1.539 local terms energy: -88.935395 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 15.256 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -426.232276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.232276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.841842 (E_RNA) where: Base-Base interactions energy: -282.334 where: short stacking energy: -126.039 Base-Backbone interact. energy: -0.126 local terms energy: -145.381427 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.259 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -448.727116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.727116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.176661 (E_RNA) where: Base-Base interactions energy: -321.184 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.483 local terms energy: -127.509273 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -372.793600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.793600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.761651 (E_RNA) where: Base-Base interactions energy: -240.704 where: short stacking energy: -124.546 Base-Backbone interact. energy: -1.458 local terms energy: -132.599900 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -396.239908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.239908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.687651 (E_RNA) where: Base-Base interactions energy: -273.064 where: short stacking energy: -115.049 Base-Backbone interact. energy: -1.335 local terms energy: -122.288389 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -294.629463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.629463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.789069 (E_RNA) where: Base-Base interactions energy: -188.002 where: short stacking energy: -84.592 Base-Backbone interact. energy: -0.280 local terms energy: -114.507570 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -18.178 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -359.889866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.889866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.536037 (E_RNA) where: Base-Base interactions energy: -257.907 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.402 local terms energy: -103.227399 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -340.414601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.414601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501621 (E_RNA) where: Base-Base interactions energy: -222.653 where: short stacking energy: -103.001 Base-Backbone interact. energy: 2.258 local terms energy: -127.106335 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -361.250750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.250750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.747896 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -98.232 Base-Backbone interact. energy: -0.592 local terms energy: -103.223813 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -367.850643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.850643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.406774 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.216 local terms energy: -118.664140 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -289.053717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.053717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.493346 (E_RNA) where: Base-Base interactions energy: -194.557 where: short stacking energy: -77.874 Base-Backbone interact. energy: -0.289 local terms energy: -103.647993 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -463.354904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.354904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.769976 (E_RNA) where: Base-Base interactions energy: -326.539 where: short stacking energy: -146.545 Base-Backbone interact. energy: -1.715 local terms energy: -135.515592 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -455.063223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.063223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.872516 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -135.253 Base-Backbone interact. energy: 0.391 local terms energy: -153.415393 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -423.103465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.103465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.220083 (E_RNA) where: Base-Base interactions energy: -299.141 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.744 local terms energy: -123.334844 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -369.523136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.523136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.771185 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -107.842 Base-Backbone interact. energy: -0.514 local terms energy: -123.454682 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -396.455375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.455375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.283656 (E_RNA) where: Base-Base interactions energy: -271.001 where: short stacking energy: -107.357 Base-Backbone interact. energy: -1.086 local terms energy: -127.196429 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -287.481714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.481714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.534917 (E_RNA) where: Base-Base interactions energy: -197.340 where: short stacking energy: -72.279 Base-Backbone interact. energy: 1.386 local terms energy: -102.580507 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 11.053 (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: 4 Temperature: 1.200000 Total energy: -378.777518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.777518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723271 (E_RNA) where: Base-Base interactions energy: -254.000 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.322 local terms energy: -125.401386 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -353.375159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.687580 (E_RNA) where: Base-Base interactions energy: -245.118 where: short stacking energy: -96.522 Base-Backbone interact. energy: -1.719 local terms energy: -111.849673 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -372.069435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.737523 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -106.940 Base-Backbone interact. energy: 0.278 local terms energy: -114.892716 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -327.395536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.199313 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -98.394 Base-Backbone interact. energy: -0.522 local terms energy: -104.822299 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -20.480 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -478.028786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.028786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307518 (E_RNA) where: Base-Base interactions energy: -326.792 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.417 local terms energy: -151.099146 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -457.024583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.024583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.468011 (E_RNA) where: Base-Base interactions energy: -317.210 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.104 local terms energy: -140.153609 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -443.186279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.186279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.339937 (E_RNA) where: Base-Base interactions energy: -305.503 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.681 local terms energy: -137.155926 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -387.461748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.461748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.469099 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -110.788 Base-Backbone interact. energy: -1.209 local terms energy: -134.798385 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -26.121 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -389.103760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.103760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.743432 (E_RNA) where: Base-Base interactions energy: -266.277 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.177 local terms energy: -123.290011 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -413.756547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.756547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.811573 (E_RNA) where: Base-Base interactions energy: -290.974 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.074 local terms energy: -122.763532 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -327.507799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.011806 (E_RNA) where: Base-Base interactions energy: -214.702 where: short stacking energy: -81.084 Base-Backbone interact. energy: -1.482 local terms energy: -117.827288 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -377.499028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.499028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.837218 (E_RNA) where: Base-Base interactions energy: -260.998 where: short stacking energy: -111.279 Base-Backbone interact. energy: 0.000 local terms energy: -116.839599 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -361.889249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.889249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.273571 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.199 local terms energy: -115.141720 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -350.450465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.450465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.507685 (E_RNA) where: Base-Base interactions energy: -243.942 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.445 local terms energy: -111.120545 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -21.371 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -492.308783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.308783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.789256 (E_RNA) where: Base-Base interactions energy: -341.066 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.133 local terms energy: -151.590798 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -460.585241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.585241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.826612 (E_RNA) where: Base-Base interactions energy: -313.327 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.831 local terms energy: -146.668816 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -404.617113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.617113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.829784 (E_RNA) where: Base-Base interactions energy: -285.385 where: short stacking energy: -118.766 Base-Backbone interact. energy: -1.796 local terms energy: -119.648592 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 2.213 (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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -421.512728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.512728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.024562 (E_RNA) where: Base-Base interactions energy: -277.726 where: short stacking energy: -128.595 Base-Backbone interact. energy: -0.244 local terms energy: -144.054694 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -404.773457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.773457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.606837 (E_RNA) where: Base-Base interactions energy: -270.445 where: short stacking energy: -116.928 Base-Backbone interact. energy: 0.851 local terms energy: -136.013495 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -398.265033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.265033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.790288 (E_RNA) where: Base-Base interactions energy: -277.160 where: short stacking energy: -119.465 Base-Backbone interact. energy: -0.522 local terms energy: -121.108490 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -402.631166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.631166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.775472 (E_RNA) where: Base-Base interactions energy: -283.093 where: short stacking energy: -118.971 Base-Backbone interact. energy: 1.150 local terms energy: -120.832814 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -306.489153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.489153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.392930 (E_RNA) where: Base-Base interactions energy: -222.530 where: short stacking energy: -85.480 Base-Backbone interact. energy: -1.160 local terms energy: -92.702567 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -371.363628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.363628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.307392 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.352 local terms energy: -119.240094 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -21.580 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -320.411005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.411005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.988205 (E_RNA) where: Base-Base interactions energy: -218.566 where: short stacking energy: -93.990 Base-Backbone interact. energy: -1.457 local terms energy: -107.964628 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -21.474 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -501.847111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.847111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.064752 (E_RNA) where: Base-Base interactions energy: -347.093 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.017 local terms energy: -154.954983 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -468.131180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.131180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.228792 (E_RNA) where: Base-Base interactions energy: -318.674 where: short stacking energy: -141.924 Base-Backbone interact. energy: -0.508 local terms energy: -149.046705 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -414.585648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.585648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.470528 (E_RNA) where: Base-Base interactions energy: -281.760 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.296 local terms energy: -134.414696 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -447.500373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.500373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.875447 (E_RNA) where: Base-Base interactions energy: -302.748 where: short stacking energy: -140.844 Base-Backbone interact. energy: -0.223 local terms energy: -144.904351 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.555621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.555621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.603033 (E_RNA) where: Base-Base interactions energy: -285.620 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.443 local terms energy: -127.540439 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -423.947797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.947797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.125959 (E_RNA) where: Base-Base interactions energy: -299.029 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.497 local terms energy: -124.600148 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -382.405356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.405356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.148812 (E_RNA) where: Base-Base interactions energy: -263.270 where: short stacking energy: -105.737 Base-Backbone interact. energy: 1.360 local terms energy: -121.238164 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -370.224033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.224033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.039210 (E_RNA) where: Base-Base interactions energy: -254.194 where: short stacking energy: -114.535 Base-Backbone interact. energy: 2.592 local terms energy: -125.437256 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -309.394418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.394418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.383888 (E_RNA) where: Base-Base interactions energy: -208.829 where: short stacking energy: -78.455 Base-Backbone interact. energy: 0.312 local terms energy: -112.867035 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 11.989 (S_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: 7 Temperature: 1.350000 Total energy: -343.099014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.099014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.065582 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.313 local terms energy: -99.599320 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -20.783 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.224457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.773565 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.262 local terms energy: -152.376816 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -506.119530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.119530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313620 (E_RNA) where: Base-Base interactions energy: -342.109 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.454 local terms energy: -163.749797 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -463.277643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.277643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.425158 (E_RNA) where: Base-Base interactions energy: -325.391 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.098 local terms energy: -137.936061 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -413.532300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.532300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.985803 (E_RNA) where: Base-Base interactions energy: -282.506 where: short stacking energy: -110.596 Base-Backbone interact. energy: -0.468 local terms energy: -131.011139 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -446.293461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.293461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.962207 (E_RNA) where: Base-Base interactions energy: -305.911 where: short stacking energy: -130.889 Base-Backbone interact. energy: -0.549 local terms energy: -140.501626 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -408.650235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.650235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.941432 (E_RNA) where: Base-Base interactions energy: -283.995 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.507 local terms energy: -124.439295 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -385.968393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.968393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.018621 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -107.642 Base-Backbone interact. energy: -0.140 local terms energy: -124.731828 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -349.805351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.805351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.454171 (E_RNA) where: Base-Base interactions energy: -243.151 where: short stacking energy: -101.730 Base-Backbone interact. energy: 0.282 local terms energy: -112.584963 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -18.849 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -369.279040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.279040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.793538 (E_RNA) where: Base-Base interactions energy: -267.542 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.553 local terms energy: -101.698768 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -265.072954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.072954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.227546 (E_RNA) where: Base-Base interactions energy: -184.467 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.647 local terms energy: -82.113490 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -484.034094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.034094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.795857 (E_RNA) where: Base-Base interactions energy: -331.549 where: short stacking energy: -143.534 Base-Backbone interact. energy: 0.959 local terms energy: -154.205229 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -481.360624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.360624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593423 (E_RNA) where: Base-Base interactions energy: -327.917 where: short stacking energy: -144.687 Base-Backbone interact. energy: -0.050 local terms energy: -153.626398 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -462.378612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.378612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.037671 (E_RNA) where: Base-Base interactions energy: -312.114 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.545 local terms energy: -150.378656 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -481.951912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.101989 (E_RNA) where: Base-Base interactions energy: -330.269 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.738 local terms energy: -151.095064 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -414.139699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.139699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.642499 (E_RNA) where: Base-Base interactions energy: -286.064 where: short stacking energy: -116.808 Base-Backbone interact. energy: -0.252 local terms energy: -129.326379 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 1.503 (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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -411.905079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.905079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.314490 (E_RNA) where: Base-Base interactions energy: -285.664 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.122 local terms energy: -126.528565 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -423.927967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.927967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.322876 (E_RNA) where: Base-Base interactions energy: -292.496 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.694 local terms energy: -131.132668 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -393.528816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.528816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.365535 (E_RNA) where: Base-Base interactions energy: -281.431 where: short stacking energy: -109.168 Base-Backbone interact. energy: -0.280 local terms energy: -112.654200 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -354.459124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.459124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.031890 (E_RNA) where: Base-Base interactions energy: -249.264 where: short stacking energy: -101.490 Base-Backbone interact. energy: 0.169 local terms energy: -111.936730 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -298.916203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.916203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.327579 (E_RNA) where: Base-Base interactions energy: -203.535 where: short stacking energy: -84.568 Base-Backbone interact. energy: 0.050 local terms energy: -97.842445 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -492.469788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.469788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.876264 (E_RNA) where: Base-Base interactions energy: -335.071 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.383 local terms energy: -157.422081 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -496.742829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.742829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.923951 (E_RNA) where: Base-Base interactions energy: -341.482 where: short stacking energy: -154.623 Base-Backbone interact. energy: 0.077 local terms energy: -155.519124 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -484.893885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.893885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.927366 (E_RNA) where: Base-Base interactions energy: -342.815 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.015 local terms energy: -142.096779 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.033 (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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -460.622528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.622528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.862828 (E_RNA) where: Base-Base interactions energy: -327.744 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.240 local terms energy: -132.878509 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -446.900186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.900186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.967607 (E_RNA) where: Base-Base interactions energy: -305.560 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.533 local terms energy: -140.875273 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -375.390573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.390573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.922641 (E_RNA) where: Base-Base interactions energy: -252.245 where: short stacking energy: -102.217 Base-Backbone interact. energy: 0.595 local terms energy: -126.272946 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -408.299587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.299587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.767969 (E_RNA) where: Base-Base interactions energy: -286.723 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.351 local terms energy: -121.693821 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -27.336 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -393.973908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.973908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483964 (E_RNA) where: Base-Base interactions energy: -280.252 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.034 local terms energy: -114.197475 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -360.798880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.798880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.540649 (E_RNA) where: Base-Base interactions energy: -250.216 where: short stacking energy: -103.455 Base-Backbone interact. energy: -1.489 local terms energy: -114.835715 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -18.498 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: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -302.624478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.624478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.106646 (E_RNA) where: Base-Base interactions energy: -196.324 where: short stacking energy: -76.428 Base-Backbone interact. energy: -0.375 local terms energy: -109.407641 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -489.874633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.874633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.302445 (E_RNA) where: Base-Base interactions energy: -330.511 where: short stacking energy: -153.337 Base-Backbone interact. energy: -1.096 local terms energy: -158.695559 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -484.716382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.436927 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.846 local terms energy: -154.958919 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -486.513382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.513382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.621620 (E_RNA) where: Base-Base interactions energy: -340.718 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.859 local terms energy: -145.044487 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -460.571937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.571937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725665 (E_RNA) where: Base-Base interactions energy: -316.434 where: short stacking energy: -129.233 Base-Backbone interact. energy: -1.325 local terms energy: -142.966644 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -470.251308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.251308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.428809 (E_RNA) where: Base-Base interactions energy: -326.410 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.129 local terms energy: -143.889842 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -452.568975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.568975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.078383 (E_RNA) where: Base-Base interactions energy: -311.286 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.428 local terms energy: -141.363983 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -405.191215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.191215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.432934 (E_RNA) where: Base-Base interactions energy: -269.498 where: short stacking energy: -115.446 Base-Backbone interact. energy: -0.652 local terms energy: -135.282937 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -377.778185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.778185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.788127 (E_RNA) where: Base-Base interactions energy: -264.631 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.098 local terms energy: -118.058614 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -380.655652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.655652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.950940 (E_RNA) where: Base-Base interactions energy: -269.382 where: short stacking energy: -124.932 Base-Backbone interact. energy: -0.147 local terms energy: -111.421844 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -331.303791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.303791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.060781 (E_RNA) where: Base-Base interactions energy: -235.887 where: short stacking energy: -93.040 Base-Backbone interact. energy: -1.745 local terms energy: -96.429743 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -492.032495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.032495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237498 (E_RNA) where: Base-Base interactions energy: -335.988 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.146 local terms energy: -156.103575 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -462.590234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.590234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.853703 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.312 local terms energy: -147.139401 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -481.618020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.618020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.686159 (E_RNA) where: Base-Base interactions energy: -334.631 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.445 local terms energy: -146.609938 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -457.483834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.483834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.153293 (E_RNA) where: Base-Base interactions energy: -319.985 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.296 local terms energy: -137.872886 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -454.193449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.193449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.657536 (E_RNA) where: Base-Base interactions energy: -321.626 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.264 local terms energy: -132.768244 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -435.346554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.346554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.730655 (E_RNA) where: Base-Base interactions energy: -295.065 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.464 local terms energy: -140.201698 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -380.805046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.805046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.627003 (E_RNA) where: Base-Base interactions energy: -256.563 where: short stacking energy: -105.277 Base-Backbone interact. energy: -0.354 local terms energy: -128.710648 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.768536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.768536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.916388 (E_RNA) where: Base-Base interactions energy: -258.892 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.702 local terms energy: -134.322814 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -324.685536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.685536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.173965 (E_RNA) where: Base-Base interactions energy: -229.776 where: short stacking energy: -100.442 Base-Backbone interact. energy: 1.227 local terms energy: -97.624686 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -390.213734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.213734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.641969 (E_RNA) where: Base-Base interactions energy: -275.318 where: short stacking energy: -104.041 Base-Backbone interact. energy: 0.048 local terms energy: -115.372107 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -507.357537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.357537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.359261 (E_RNA) where: Base-Base interactions energy: -350.513 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.386 local terms energy: -156.459382 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.002 (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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -506.235114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.235114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388781 (E_RNA) where: Base-Base interactions energy: -337.166 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.357 local terms energy: -168.864843 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -463.301372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.521389 (E_RNA) where: Base-Base interactions energy: -318.943 where: short stacking energy: -146.123 Base-Backbone interact. energy: 0.098 local terms energy: -144.676601 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -469.453642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.453642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.657286 (E_RNA) where: Base-Base interactions energy: -318.619 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.316 local terms energy: -150.722609 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -461.627102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.627102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.949285 (E_RNA) where: Base-Base interactions energy: -324.821 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.248 local terms energy: -136.879613 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -446.327817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.327817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.386867 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.415 local terms energy: -132.118081 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -376.827993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.827993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.479403 (E_RNA) where: Base-Base interactions energy: -269.177 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.223 local terms energy: -113.078873 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -27.665 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -386.963221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.963221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.281738 (E_RNA) where: Base-Base interactions energy: -276.402 where: short stacking energy: -109.284 Base-Backbone interact. energy: -1.242 local terms energy: -109.638258 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -358.671258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.671258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.876122 (E_RNA) where: Base-Base interactions energy: -243.950 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.146 local terms energy: -114.780132 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -369.925746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.925746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.712586 (E_RNA) where: Base-Base interactions energy: -255.923 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.788 local terms energy: -114.002057 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -509.108556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.108556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.149687 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.305 local terms energy: -149.963995 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -500.960021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.960021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.099660 (E_RNA) where: Base-Base interactions energy: -339.646 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.012 local terms energy: -161.441495 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -475.028919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.449966 (E_RNA) where: Base-Base interactions energy: -327.216 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.794 local terms energy: -147.440734 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -459.108542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.108542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.213257 (E_RNA) where: Base-Base interactions energy: -321.220 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.060 local terms energy: -137.933558 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -417.459350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.459350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.902923 (E_RNA) where: Base-Base interactions energy: -283.120 where: short stacking energy: -115.903 Base-Backbone interact. energy: -1.453 local terms energy: -133.329782 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -452.457596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.457596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914795 (E_RNA) where: Base-Base interactions energy: -316.760 where: short stacking energy: -129.275 Base-Backbone interact. energy: -0.029 local terms energy: -136.125715 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -406.708857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.708857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.458317 (E_RNA) where: Base-Base interactions energy: -281.305 where: short stacking energy: -118.586 Base-Backbone interact. energy: 0.602 local terms energy: -126.755165 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.749 (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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -366.939928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.939928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.117314 (E_RNA) where: Base-Base interactions energy: -253.870 where: short stacking energy: -106.685 Base-Backbone interact. energy: -0.546 local terms energy: -116.701704 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -28.449 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: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -389.734211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.734211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149442 (E_RNA) where: Base-Base interactions energy: -275.134 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.784 local terms energy: -114.230982 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -373.128567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.128567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.953844 (E_RNA) where: Base-Base interactions energy: -273.930 where: short stacking energy: -116.177 Base-Backbone interact. energy: 0.199 local terms energy: -100.223640 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -507.187420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.343386 (E_RNA) where: Base-Base interactions energy: -344.427 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.822 local terms energy: -162.093597 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -500.310470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.310470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418584 (E_RNA) where: Base-Base interactions energy: -359.477 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.203 local terms energy: -140.739530 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -478.244722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.244722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.505029 (E_RNA) where: Base-Base interactions energy: -328.147 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.238 local terms energy: -150.120326 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -435.197073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.197073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.405001 (E_RNA) where: Base-Base interactions energy: -296.498 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.624 local terms energy: -138.283386 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -456.188303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.188303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.802318 (E_RNA) where: Base-Base interactions energy: -308.002 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.212 local terms energy: -148.588366 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -445.209863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.209863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.232806 (E_RNA) where: Base-Base interactions energy: -314.164 where: short stacking energy: -131.478 Base-Backbone interact. energy: -0.457 local terms energy: -130.611486 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.023 (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: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -401.257840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.257840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.564795 (E_RNA) where: Base-Base interactions energy: -281.513 where: short stacking energy: -120.976 Base-Backbone interact. energy: -1.020 local terms energy: -119.032001 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -404.688302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.193947 (E_RNA) where: Base-Base interactions energy: -278.617 where: short stacking energy: -126.977 Base-Backbone interact. energy: -0.547 local terms energy: -126.030596 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -32.825 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -348.055120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.055120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.362074 (E_RNA) where: Base-Base interactions energy: -242.458 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.230 local terms energy: -110.674269 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -346.947724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.947724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.364786 (E_RNA) where: Base-Base interactions energy: -250.836 where: short stacking energy: -99.932 Base-Backbone interact. energy: 0.050 local terms energy: -96.579096 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -512.796120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972895 (E_RNA) where: Base-Base interactions energy: -345.207 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.159 local terms energy: -167.606637 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -504.944685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.944685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408807 (E_RNA) where: Base-Base interactions energy: -346.374 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.354 local terms energy: -158.681191 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -490.627977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.627977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.112763 (E_RNA) where: Base-Base interactions energy: -344.649 where: short stacking energy: -146.150 Base-Backbone interact. energy: 1.008 local terms energy: -147.472271 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -447.149823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.149823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.368928 (E_RNA) where: Base-Base interactions energy: -324.637 where: short stacking energy: -139.128 Base-Backbone interact. energy: 1.346 local terms energy: -124.077292 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -452.032202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.032202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.244791 (E_RNA) where: Base-Base interactions energy: -306.212 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.576 local terms energy: -145.456626 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -435.029180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.029180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.333169 (E_RNA) where: Base-Base interactions energy: -303.016 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.592 local terms energy: -131.724670 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -392.408222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.408222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.776993 (E_RNA) where: Base-Base interactions energy: -266.717 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.819 local terms energy: -125.240754 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -403.529025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.529025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.901445 (E_RNA) where: Base-Base interactions energy: -272.880 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.952 local terms energy: -130.069462 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -354.863147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.863147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.678998 (E_RNA) where: Base-Base interactions energy: -246.728 where: short stacking energy: -108.318 Base-Backbone interact. energy: 0.314 local terms energy: -109.265599 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -339.902577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.902577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.301664 (E_RNA) where: Base-Base interactions energy: -234.644 where: short stacking energy: -93.642 Base-Backbone interact. energy: -0.711 local terms energy: -109.946623 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -17.397 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: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -512.410179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.699267 (E_RNA) where: Base-Base interactions energy: -348.651 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.672 local terms energy: -163.376519 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -491.380481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.380481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425858 (E_RNA) where: Base-Base interactions energy: -334.807 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.925 local terms energy: -155.693677 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -487.045426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.045426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145087 (E_RNA) where: Base-Base interactions energy: -338.312 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.249 local terms energy: -148.584313 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -480.759664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.111160 (E_RNA) where: Base-Base interactions energy: -336.815 where: short stacking energy: -146.678 Base-Backbone interact. energy: 0.314 local terms energy: -144.610478 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -474.598158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.598158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.884122 (E_RNA) where: Base-Base interactions energy: -331.267 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.634 local terms energy: -142.982837 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -436.513984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.513984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.554097 (E_RNA) where: Base-Base interactions energy: -306.873 where: short stacking energy: -130.724 Base-Backbone interact. energy: 0.178 local terms energy: -130.858762 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -426.173696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.173696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.834452 (E_RNA) where: Base-Base interactions energy: -290.071 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.829 local terms energy: -135.934771 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -417.766365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.766365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.893320 (E_RNA) where: Base-Base interactions energy: -285.603 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.425 local terms energy: -132.865228 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -374.286216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.347301 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.173 local terms energy: -103.937787 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -349.784212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.784212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.397037 (E_RNA) where: Base-Base interactions energy: -256.430 where: short stacking energy: -114.660 Base-Backbone interact. energy: -0.174 local terms energy: -97.792430 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -25.548 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: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -494.838229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.027171 (E_RNA) where: Base-Base interactions energy: -342.215 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.279 local terms energy: -152.533429 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -495.373928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.373928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.880974 (E_RNA) where: Base-Base interactions energy: -336.669 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.022 local terms energy: -159.189479 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -490.282613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.727318 (E_RNA) where: Base-Base interactions energy: -338.445 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.675 local terms energy: -151.606906 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -484.049596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.158993 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.654 local terms energy: -150.381293 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -443.731408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.016877 (E_RNA) where: Base-Base interactions energy: -308.127 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.946 local terms energy: -134.944010 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -441.957967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.957967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.291816 (E_RNA) where: Base-Base interactions energy: -307.688 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.028 local terms energy: -134.576407 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -434.866417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.866417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.688722 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -131.812 Base-Backbone interact. energy: -0.395 local terms energy: -131.532686 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -411.615864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.615864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.750898 (E_RNA) where: Base-Base interactions energy: -284.204 where: short stacking energy: -124.440 Base-Backbone interact. energy: 0.721 local terms energy: -128.267971 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -377.666273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.666273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.383306 (E_RNA) where: Base-Base interactions energy: -255.213 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.202 local terms energy: -122.967835 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -364.951054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.951054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.739907 (E_RNA) where: Base-Base interactions energy: -255.403 where: short stacking energy: -102.668 Base-Backbone interact. energy: -2.256 local terms energy: -111.080662 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -23.864 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: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -505.809075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427633 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.570 local terms energy: -163.579741 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -498.327763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.327763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.332484 (E_RNA) where: Base-Base interactions energy: -342.548 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.903 local terms energy: -154.881467 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -480.643335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.493202 (E_RNA) where: Base-Base interactions energy: -339.436 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.065 local terms energy: -141.991879 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -466.383089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.383089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818958 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.179 local terms energy: -146.840115 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -483.316104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.316104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.772235 (E_RNA) where: Base-Base interactions energy: -334.462 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.192 local terms energy: -149.118027 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -450.854411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.854411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.034528 (E_RNA) where: Base-Base interactions energy: -313.056 where: short stacking energy: -135.011 Base-Backbone interact. energy: -1.498 local terms energy: -136.480808 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -417.714172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.714172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.937645 (E_RNA) where: Base-Base interactions energy: -289.331 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.953 local terms energy: -127.653171 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -376.049454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.049454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.103127 (E_RNA) where: Base-Base interactions energy: -262.316 where: short stacking energy: -100.999 Base-Backbone interact. energy: 0.139 local terms energy: -113.926216 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -369.505030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.505030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.417226 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -106.151 Base-Backbone interact. energy: 0.090 local terms energy: -114.260135 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -16.680 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -381.573645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.573645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.097901 (E_RNA) where: Base-Base interactions energy: -267.638 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.779 local terms energy: -113.680055 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -500.030661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.518326 (E_RNA) where: Base-Base interactions energy: -343.154 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.318 local terms energy: -157.046718 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -493.654210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.654210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.170617 (E_RNA) where: Base-Base interactions energy: -338.642 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.469 local terms energy: -155.059555 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -480.741313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.741313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773628 (E_RNA) where: Base-Base interactions energy: -327.791 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.033 local terms energy: -152.949363 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -478.004946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.004946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.294672 (E_RNA) where: Base-Base interactions energy: -338.425 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.080 local terms energy: -139.789627 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -488.285720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.835892 (E_RNA) where: Base-Base interactions energy: -334.961 where: short stacking energy: -148.640 Base-Backbone interact. energy: -1.555 local terms energy: -152.319532 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -438.409547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.409547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.050704 (E_RNA) where: Base-Base interactions energy: -312.401 where: short stacking energy: -131.379 Base-Backbone interact. energy: 0.362 local terms energy: -127.011336 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -423.191970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.191970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.523770 (E_RNA) where: Base-Base interactions energy: -289.249 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.579 local terms energy: -133.695682 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -383.933714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.933714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.297189 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -107.539 Base-Backbone interact. energy: 0.126 local terms energy: -118.396126 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -415.163095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.163095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.632625 (E_RNA) where: Base-Base interactions energy: -286.698 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.171 local terms energy: -128.764059 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -372.627935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.627935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.250980 (E_RNA) where: Base-Base interactions energy: -259.775 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.789 local terms energy: -112.687496 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -507.124611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.283242 (E_RNA) where: Base-Base interactions energy: -351.342 where: short stacking energy: -160.335 Base-Backbone interact. energy: 0.254 local terms energy: -156.195238 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -494.664652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.664652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.901413 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.545 local terms energy: -138.270828 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -500.046309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.291697 (E_RNA) where: Base-Base interactions energy: -341.377 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.398 local terms energy: -159.516128 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -480.089509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.089509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.481364 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.488 local terms energy: -146.313293 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -465.061573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.061573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.294766 (E_RNA) where: Base-Base interactions energy: -325.204 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.041 local terms energy: -140.049111 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -426.762141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.762141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.054874 (E_RNA) where: Base-Base interactions energy: -297.244 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.437 local terms energy: -130.373673 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -428.498615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.498615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.018710 (E_RNA) where: Base-Base interactions energy: -303.029 where: short stacking energy: -126.666 Base-Backbone interact. energy: -0.511 local terms energy: -125.479027 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -408.315644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.315644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.124700 (E_RNA) where: Base-Base interactions energy: -282.925 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.101 local terms energy: -126.098051 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -373.325299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.325299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.579806 (E_RNA) where: Base-Base interactions energy: -251.497 where: short stacking energy: -106.846 Base-Backbone interact. energy: 0.770 local terms energy: -122.852647 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -370.489613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.489613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.897636 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.112 local terms energy: -114.528981 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -509.657107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.657107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.171779 (E_RNA) where: Base-Base interactions energy: -350.468 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.271 local terms energy: -159.432589 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -45.405 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: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -486.373882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.373882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020590 (E_RNA) where: Base-Base interactions energy: -335.571 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.122 local terms energy: -151.328191 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -493.696452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.696452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702954 (E_RNA) where: Base-Base interactions energy: -334.538 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.708 local terms energy: -158.456617 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -466.866805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.866805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.025221 (E_RNA) where: Base-Base interactions energy: -319.635 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.566 local terms energy: -146.823328 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -428.946994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.946994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.849597 (E_RNA) where: Base-Base interactions energy: -296.604 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.474 local terms energy: -132.771909 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -450.523415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.523415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.859757 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.039 local terms energy: -139.480028 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -460.163575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.163575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.568430 (E_RNA) where: Base-Base interactions energy: -310.541 where: short stacking energy: -138.631 Base-Backbone interact. energy: -1.005 local terms energy: -151.022129 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -382.937225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.405791 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.182 local terms energy: -123.102734 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -381.165996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.165996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.603579 (E_RNA) where: Base-Base interactions energy: -264.774 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.308 local terms energy: -116.521067 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -367.960092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.960092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.624475 (E_RNA) where: Base-Base interactions energy: -258.655 where: short stacking energy: -109.749 Base-Backbone interact. energy: 0.637 local terms energy: -110.606062 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -494.229523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.229523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.530117 (E_RNA) where: Base-Base interactions energy: -337.565 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.342 local terms energy: -156.622539 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -494.356260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.356260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.778550 (E_RNA) where: Base-Base interactions energy: -348.295 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.714 local terms energy: -145.769735 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -486.007171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.007171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.104022 (E_RNA) where: Base-Base interactions energy: -337.758 where: short stacking energy: -154.960 Base-Backbone interact. energy: -1.676 local terms energy: -146.670440 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -465.441086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.441086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.721598 (E_RNA) where: Base-Base interactions energy: -330.924 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.134 local terms energy: -134.663636 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -461.786571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.786571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.786571 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -131.832 Base-Backbone interact. energy: -0.629 local terms energy: -148.214779 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -446.393826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.393826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.557124 (E_RNA) where: Base-Base interactions energy: -311.560 where: short stacking energy: -143.381 Base-Backbone interact. energy: -1.333 local terms energy: -138.664308 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -37.638 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -460.774401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.988346 (E_RNA) where: Base-Base interactions energy: -313.449 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.019 local terms energy: -147.520989 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -381.300108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.300108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.497910 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -100.826 Base-Backbone interact. energy: -0.785 local terms energy: -120.217422 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -406.292659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.292659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.871405 (E_RNA) where: Base-Base interactions energy: -279.845 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.105 local terms energy: -126.920747 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -350.978753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.978753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.588146 (E_RNA) where: Base-Base interactions energy: -245.682 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.168 local terms energy: -105.738641 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -505.473365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.725341 (E_RNA) where: Base-Base interactions energy: -350.991 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.911 local terms energy: -153.823412 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -507.026466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.026466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.126540 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.555 local terms energy: -156.018105 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -483.892284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.231398 (E_RNA) where: Base-Base interactions energy: -334.438 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.246 local terms energy: -149.547428 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -467.135026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.135026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.717181 (E_RNA) where: Base-Base interactions energy: -317.546 where: short stacking energy: -134.096 Base-Backbone interact. energy: -1.024 local terms energy: -149.146727 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -457.996665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.996665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.055167 (E_RNA) where: Base-Base interactions energy: -312.360 where: short stacking energy: -145.024 Base-Backbone interact. energy: 0.810 local terms energy: -150.504989 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -45.096 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -426.936926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.936926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.142315 (E_RNA) where: Base-Base interactions energy: -294.998 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.330 local terms energy: -131.814782 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -423.076009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.076009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.133849 (E_RNA) where: Base-Base interactions energy: -298.161 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.531 local terms energy: -124.442441 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -380.910233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.910233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.776066 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -111.932 Base-Backbone interact. energy: 0.059 local terms energy: -112.958978 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -404.155680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.155680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.274022 (E_RNA) where: Base-Base interactions energy: -276.111 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.014 local terms energy: -128.149005 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -378.245062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.245062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.779441 (E_RNA) where: Base-Base interactions energy: -258.131 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.314 local terms energy: -120.334251 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -507.301978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.301978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.489781 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.958 local terms energy: -151.260586 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -498.621868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.621868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.144799 (E_RNA) where: Base-Base interactions energy: -349.333 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.262 local terms energy: -149.549839 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -482.279368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.279368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.249735 (E_RNA) where: Base-Base interactions energy: -328.622 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.212 local terms energy: -154.415340 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -461.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.795229 (E_RNA) where: Base-Base interactions energy: -311.813 where: short stacking energy: -142.312 Base-Backbone interact. energy: -1.632 local terms energy: -153.350467 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -44.038 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: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -451.291319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.291319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.245797 (E_RNA) where: Base-Base interactions energy: -311.897 where: short stacking energy: -138.008 Base-Backbone interact. energy: -0.775 local terms energy: -139.573849 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -442.399626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.399626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.940221 (E_RNA) where: Base-Base interactions energy: -301.074 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.702 local terms energy: -141.164108 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -432.985724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.985724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.498572 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -131.323 Base-Backbone interact. energy: -0.101 local terms energy: -130.165991 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -407.387900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.387900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.871624 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.611 local terms energy: -134.398258 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -370.484531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.484531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.757041 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -107.638 Base-Backbone interact. energy: 0.662 local terms energy: -109.157903 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -375.411908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.411908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.881339 (E_RNA) where: Base-Base interactions energy: -248.018 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.943 local terms energy: -126.920402 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -484.399196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.399196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949506 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -145.454 Base-Backbone interact. energy: -1.288 local terms energy: -150.433072 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -490.194176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.194176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.474948 (E_RNA) where: Base-Base interactions energy: -337.430 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.535 local terms energy: -152.509188 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -466.650704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.650704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.452553 (E_RNA) where: Base-Base interactions energy: -317.364 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.225 local terms energy: -150.864068 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -45.385 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: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -484.763005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.763005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.855862 (E_RNA) where: Base-Base interactions energy: -332.013 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.437 local terms energy: -152.406249 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -454.112809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.112809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.117491 (E_RNA) where: Base-Base interactions energy: -316.749 where: short stacking energy: -136.570 Base-Backbone interact. energy: -2.036 local terms energy: -135.332198 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -461.523275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.523275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769195 (E_RNA) where: Base-Base interactions energy: -324.200 where: short stacking energy: -125.519 Base-Backbone interact. energy: 0.187 local terms energy: -137.755716 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -440.550983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.550983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.724802 (E_RNA) where: Base-Base interactions energy: -312.448 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.294 local terms energy: -127.983089 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -406.345538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.345538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.924744 (E_RNA) where: Base-Base interactions energy: -293.934 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.546 local terms energy: -112.444185 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -385.524923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.524923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.311615 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.067 local terms energy: -121.084306 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -356.073237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.073237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.640855 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -105.913 Base-Backbone interact. energy: 2.937 local terms energy: -111.633161 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -508.373764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.373764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.397854 (E_RNA) where: Base-Base interactions energy: -352.869 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.401 local terms energy: -155.128410 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -492.000524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.000524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.375019 (E_RNA) where: Base-Base interactions energy: -341.144 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.220 local terms energy: -151.011356 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -486.526673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.526673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.786079 (E_RNA) where: Base-Base interactions energy: -340.929 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.435 local terms energy: -145.421762 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -459.230087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.230087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.584714 (E_RNA) where: Base-Base interactions energy: -305.040 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.290 local terms energy: -154.255248 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -457.852740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.852740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.209784 (E_RNA) where: Base-Base interactions energy: -322.536 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.333 local terms energy: -135.341399 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -433.864329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.864329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150598 (E_RNA) where: Base-Base interactions energy: -282.270 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.313 local terms energy: -151.567731 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -445.676998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.676998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.097475 (E_RNA) where: Base-Base interactions energy: -325.150 where: short stacking energy: -131.427 Base-Backbone interact. energy: -0.039 local terms energy: -120.907525 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -392.354619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.354619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.386657 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.180 local terms energy: -118.459339 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -408.453727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.453727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.576969 (E_RNA) where: Base-Base interactions energy: -274.995 where: short stacking energy: -124.018 Base-Backbone interact. energy: -0.250 local terms energy: -133.332096 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -390.513395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.513395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.874737 (E_RNA) where: Base-Base interactions energy: -271.517 where: short stacking energy: -112.111 Base-Backbone interact. energy: 0.007 local terms energy: -119.364065 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -511.099779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.099779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.435547 (E_RNA) where: Base-Base interactions energy: -348.901 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.007 local terms energy: -162.527451 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -498.203904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.203904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.773619 (E_RNA) where: Base-Base interactions energy: -355.016 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.695 local terms energy: -143.063264 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -489.806735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.806735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.042576 (E_RNA) where: Base-Base interactions energy: -347.799 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.155 local terms energy: -142.088360 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -462.708143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.708143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736881 (E_RNA) where: Base-Base interactions energy: -313.382 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.453 local terms energy: -148.902175 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -454.735885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.735885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.881840 (E_RNA) where: Base-Base interactions energy: -308.192 where: short stacking energy: -129.358 Base-Backbone interact. energy: 1.038 local terms energy: -147.726982 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -425.386515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.386515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.520419 (E_RNA) where: Base-Base interactions energy: -301.637 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.125 local terms energy: -123.758864 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -403.797422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.797422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.067619 (E_RNA) where: Base-Base interactions energy: -279.645 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.928 local terms energy: -123.494524 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -447.652980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.652980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.690620 (E_RNA) where: Base-Base interactions energy: -309.481 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.535 local terms energy: -137.674868 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -401.338664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.338664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.998235 (E_RNA) where: Base-Base interactions energy: -274.440 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.970 local terms energy: -126.587534 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -347.809953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.809953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.394002 (E_RNA) where: Base-Base interactions energy: -246.020 where: short stacking energy: -107.208 Base-Backbone interact. energy: -1.181 local terms energy: -101.193041 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -495.715240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.715240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.750062 (E_RNA) where: Base-Base interactions energy: -340.580 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.849 local terms energy: -154.320596 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -507.646401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.646401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.129786 (E_RNA) where: Base-Base interactions energy: -350.973 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.732 local terms energy: -156.424845 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -41.531 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -491.376749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.376749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.883330 (E_RNA) where: Base-Base interactions energy: -343.541 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.068 local terms energy: -148.274208 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -471.079708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.079708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.162740 (E_RNA) where: Base-Base interactions energy: -328.321 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.560 local terms energy: -142.282059 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -451.108833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.108833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.691886 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.924 local terms energy: -134.656290 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -430.976899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.976899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.260483 (E_RNA) where: Base-Base interactions energy: -296.757 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.266 local terms energy: -134.236980 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -414.303220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.303220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.733503 (E_RNA) where: Base-Base interactions energy: -299.236 where: short stacking energy: -122.487 Base-Backbone interact. energy: -1.210 local terms energy: -114.287065 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -434.788237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.788237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.831883 (E_RNA) where: Base-Base interactions energy: -309.058 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.081 local terms energy: -125.692062 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -369.430854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.430854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.839008 (E_RNA) where: Base-Base interactions energy: -260.255 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.694 local terms energy: -108.890477 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -373.828687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.828687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.030697 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.276 local terms energy: -116.621793 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -503.292093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.292093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.414670 (E_RNA) where: Base-Base interactions energy: -354.828 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.616 local terms energy: -147.970499 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -497.300780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.300780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.613474 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -152.154 Base-Backbone interact. energy: -1.643 local terms energy: -155.183405 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -475.837261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.837261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.269889 (E_RNA) where: Base-Base interactions energy: -336.960 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.345 local terms energy: -138.964939 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -491.444265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.444265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.560465 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.676 local terms energy: -143.056736 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -442.305037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.305037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.557570 (E_RNA) where: Base-Base interactions energy: -319.474 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.422 local terms energy: -122.661662 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -434.471722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.471722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.531047 (E_RNA) where: Base-Base interactions energy: -305.666 where: short stacking energy: -133.828 Base-Backbone interact. energy: -0.144 local terms energy: -129.721567 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -453.231228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.231228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.551417 (E_RNA) where: Base-Base interactions energy: -317.438 where: short stacking energy: -132.903 Base-Backbone interact. energy: -0.763 local terms energy: -135.349954 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -428.735224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.735224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.069556 (E_RNA) where: Base-Base interactions energy: -300.592 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.305 local terms energy: -128.173236 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -380.002264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.002264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.359947 (E_RNA) where: Base-Base interactions energy: -261.447 where: short stacking energy: -103.310 Base-Backbone interact. energy: -0.824 local terms energy: -118.089200 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -393.156143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.156143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.197826 (E_RNA) where: Base-Base interactions energy: -281.845 where: short stacking energy: -113.443 Base-Backbone interact. energy: 1.095 local terms energy: -112.447797 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -504.641418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.094897 (E_RNA) where: Base-Base interactions energy: -355.780 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.657 local terms energy: -148.658033 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -491.664144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.214495 (E_RNA) where: Base-Base interactions energy: -340.686 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.053 local terms energy: -151.476012 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -466.669263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.669263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.029087 (E_RNA) where: Base-Base interactions energy: -316.123 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.581 local terms energy: -150.324727 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -452.598138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.598138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.034176 (E_RNA) where: Base-Base interactions energy: -323.723 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.518 local terms energy: -128.792849 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -452.860178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.860178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.445004 (E_RNA) where: Base-Base interactions energy: -332.057 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.450 local terms energy: -120.938216 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -443.065284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.691541 (E_RNA) where: Base-Base interactions energy: -303.163 where: short stacking energy: -133.312 Base-Backbone interact. energy: 0.807 local terms energy: -141.335518 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.626 (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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -435.423741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.423741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.927268 (E_RNA) where: Base-Base interactions energy: -290.278 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.156 local terms energy: -145.493213 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -392.462451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.462451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.159575 (E_RNA) where: Base-Base interactions energy: -266.664 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.463 local terms energy: -126.032525 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -415.970615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.970615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.341009 (E_RNA) where: Base-Base interactions energy: -281.837 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.038 local terms energy: -134.466177 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -383.455802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.934824 (E_RNA) where: Base-Base interactions energy: -266.252 where: short stacking energy: -112.110 Base-Backbone interact. energy: -0.622 local terms energy: -117.060835 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -506.811890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.811890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857613 (E_RNA) where: Base-Base interactions energy: -353.138 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.014 local terms energy: -153.706232 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -515.022949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.022949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.250886 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -160.455 Base-Backbone interact. energy: -2.429 local terms energy: -159.136409 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -478.079405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.079405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.482175 (E_RNA) where: Base-Base interactions energy: -327.192 where: short stacking energy: -138.348 Base-Backbone interact. energy: 0.016 local terms energy: -151.306551 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -459.672667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.672667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.739219 (E_RNA) where: Base-Base interactions energy: -311.684 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.799 local terms energy: -147.256108 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -463.762907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.762907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.355652 (E_RNA) where: Base-Base interactions energy: -308.012 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.011 local terms energy: -156.333102 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -428.587052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.587052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.905729 (E_RNA) where: Base-Base interactions energy: -297.532 where: short stacking energy: -110.062 Base-Backbone interact. energy: 1.465 local terms energy: -132.838702 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -427.988331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.988331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.530408 (E_RNA) where: Base-Base interactions energy: -301.096 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.392 local terms energy: -127.042452 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -33.939 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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -396.887241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.887241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.645889 (E_RNA) where: Base-Base interactions energy: -283.250 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.300 local terms energy: -114.096580 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -371.702130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.702130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.967340 (E_RNA) where: Base-Base interactions energy: -278.942 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.484 local terms energy: -92.540460 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -394.486287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.486287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.839841 (E_RNA) where: Base-Base interactions energy: -268.756 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.130 local terms energy: -125.953827 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -507.997284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.997284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.411659 (E_RNA) where: Base-Base interactions energy: -351.420 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.709 local terms energy: -156.282689 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -495.230796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.230796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.723108 (E_RNA) where: Base-Base interactions energy: -333.471 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.540 local terms energy: -161.712103 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -469.774154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.774154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.938941 (E_RNA) where: Base-Base interactions energy: -335.341 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.289 local terms energy: -134.308971 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -473.921432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.921432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.964020 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -134.039 Base-Backbone interact. energy: -1.225 local terms energy: -147.159836 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -449.187178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.187178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.523594 (E_RNA) where: Base-Base interactions energy: -297.152 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.186 local terms energy: -152.186202 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -441.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.599846 (E_RNA) where: Base-Base interactions energy: -305.638 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.055 local terms energy: -135.907634 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -438.280218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.280218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.617358 (E_RNA) where: Base-Base interactions energy: -307.779 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.151 local terms energy: -130.687089 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -386.247694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.247694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.823804 (E_RNA) where: Base-Base interactions energy: -270.496 where: short stacking energy: -108.258 Base-Backbone interact. energy: -0.383 local terms energy: -115.944665 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -389.338842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.338842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.691087 (E_RNA) where: Base-Base interactions energy: -271.560 where: short stacking energy: -117.533 Base-Backbone interact. energy: -1.723 local terms energy: -117.408847 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -28.459 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -379.272645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.272645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.277455 (E_RNA) where: Base-Base interactions energy: -273.060 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.181 local terms energy: -107.037267 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. 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: -520.058691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.058691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.148362 (E_RNA) where: Base-Base interactions energy: -358.671 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.001 local terms energy: -161.475549 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -494.214981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.214981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.506670 (E_RNA) where: Base-Base interactions energy: -333.601 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.052 local terms energy: -160.853195 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -475.910434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.910434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.920970 (E_RNA) where: Base-Base interactions energy: -336.252 where: short stacking energy: -139.644 Base-Backbone interact. energy: 5.719 local terms energy: -145.387102 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -484.665881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.665881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.130022 (E_RNA) where: Base-Base interactions energy: -334.975 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.302 local terms energy: -149.853013 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -448.505931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.505931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.101439 (E_RNA) where: Base-Base interactions energy: -305.597 where: short stacking energy: -135.397 Base-Backbone interact. energy: -0.042 local terms energy: -143.462631 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -445.215454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.215454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.548427 (E_RNA) where: Base-Base interactions energy: -308.034 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.245 local terms energy: -137.269292 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -441.354954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.354954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.686326 (E_RNA) where: Base-Base interactions energy: -315.764 where: short stacking energy: -136.691 Base-Backbone interact. energy: -0.211 local terms energy: -125.710861 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -393.725842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.725842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.260232 (E_RNA) where: Base-Base interactions energy: -279.646 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.681 local terms energy: -113.933226 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -384.708513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.708513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.757433 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.381 local terms energy: -120.800497 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -384.795257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.795257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.239694 (E_RNA) where: Base-Base interactions energy: -273.595 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.769 local terms energy: -110.875033 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -510.487872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.487872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021269 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -162.904 Base-Backbone interact. energy: 0.113 local terms energy: -153.061753 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -496.055946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.055946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.183863 (E_RNA) where: Base-Base interactions energy: -343.769 where: short stacking energy: -145.314 Base-Backbone interact. energy: -1.504 local terms energy: -150.911510 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -493.269762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.269762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978851 (E_RNA) where: Base-Base interactions energy: -336.856 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.014 local terms energy: -157.108436 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -487.545030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.545030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.545030 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -151.879 Base-Backbone interact. energy: 0.059 local terms energy: -151.556194 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -458.352060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.352060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.584434 (E_RNA) where: Base-Base interactions energy: -314.859 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.837 local terms energy: -142.889051 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -459.587674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.587674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.049279 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.419 local terms energy: -139.048790 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -406.647631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.647631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.657461 (E_RNA) where: Base-Base interactions energy: -283.500 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.455 local terms energy: -123.702335 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -27.933 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -384.607576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.607576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.704697 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -107.124 Base-Backbone interact. energy: 0.883 local terms energy: -130.365414 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -375.088441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.088441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.788274 (E_RNA) where: Base-Base interactions energy: -264.759 where: short stacking energy: -111.092 Base-Backbone interact. energy: 0.287 local terms energy: -111.316898 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -375.148190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.148190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683522 (E_RNA) where: Base-Base interactions energy: -255.315 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.362 local terms energy: -120.006130 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -490.735255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.735255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.032469 (E_RNA) where: Base-Base interactions energy: -343.044 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.333 local terms energy: -147.655208 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -507.558039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.558039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.947315 (E_RNA) where: Base-Base interactions energy: -356.382 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.711 local terms energy: -150.854523 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -500.157552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.209426 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.596 local terms energy: -151.016099 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -487.577567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.252506 (E_RNA) where: Base-Base interactions energy: -343.733 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.302 local terms energy: -144.217804 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -451.622904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.622904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.118314 (E_RNA) where: Base-Base interactions energy: -314.032 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.133 local terms energy: -137.953101 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -452.934090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.934090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.430477 (E_RNA) where: Base-Base interactions energy: -306.472 where: short stacking energy: -129.427 Base-Backbone interact. energy: 1.139 local terms energy: -148.097866 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -400.573714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.573714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.812425 (E_RNA) where: Base-Base interactions energy: -283.432 where: short stacking energy: -113.667 Base-Backbone interact. energy: 0.101 local terms energy: -117.481079 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -390.477547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.477547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.388888 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.202 local terms energy: -120.042842 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -383.794356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.794356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.328811 (E_RNA) where: Base-Base interactions energy: -275.429 where: short stacking energy: -107.368 Base-Backbone interact. energy: 1.504 local terms energy: -110.403894 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -377.010806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.010806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.693381 (E_RNA) where: Base-Base interactions energy: -253.464 where: short stacking energy: -113.609 Base-Backbone interact. energy: 2.840 local terms energy: -127.069210 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.683 (S_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: -492.362058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.396211 (E_RNA) where: Base-Base interactions energy: -346.160 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.238 local terms energy: -145.998346 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -507.999977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.999977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080019 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.414 local terms energy: -153.905684 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -495.099563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.099563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.425063 (E_RNA) where: Base-Base interactions energy: -353.102 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.263 local terms energy: -142.060586 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -467.610718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.610718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.855698 (E_RNA) where: Base-Base interactions energy: -339.244 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.240 local terms energy: -128.372463 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -462.929264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.929264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.903123 (E_RNA) where: Base-Base interactions energy: -327.171 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.956 local terms energy: -135.776081 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.974 (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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -451.683934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.683934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.293578 (E_RNA) where: Base-Base interactions energy: -302.772 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.325 local terms energy: -149.197100 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -407.291527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.291527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.569633 (E_RNA) where: Base-Base interactions energy: -284.185 where: short stacking energy: -131.630 Base-Backbone interact. energy: 2.413 local terms energy: -125.797358 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -401.849782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.849782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.415015 (E_RNA) where: Base-Base interactions energy: -273.504 where: short stacking energy: -125.140 Base-Backbone interact. energy: -1.300 local terms energy: -127.611585 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -385.253551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.253551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.103764 (E_RNA) where: Base-Base interactions energy: -262.824 where: short stacking energy: -94.244 Base-Backbone interact. energy: 1.149 local terms energy: -124.428260 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -364.443663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.443663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.789003 (E_RNA) where: Base-Base interactions energy: -252.365 where: short stacking energy: -105.884 Base-Backbone interact. energy: -2.251 local terms energy: -110.172561 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -522.248405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.248405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542846 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -162.168 Base-Backbone interact. energy: -2.115 local terms energy: -153.623070 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -488.048028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.048028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.483272 (E_RNA) where: Base-Base interactions energy: -329.784 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.368 local terms energy: -158.331839 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -490.322943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.322943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.526040 (E_RNA) where: Base-Base interactions energy: -342.262 where: short stacking energy: -141.829 Base-Backbone interact. energy: -1.008 local terms energy: -147.255849 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -490.508782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.508782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874778 (E_RNA) where: Base-Base interactions energy: -339.688 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.566 local terms energy: -150.621199 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -463.174812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.174812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.493648 (E_RNA) where: Base-Base interactions energy: -315.657 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.258 local terms energy: -147.579132 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -426.303943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.303943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.542974 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -129.408 Base-Backbone interact. energy: -1.058 local terms energy: -133.488923 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -406.155619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.155619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.641204 (E_RNA) where: Base-Base interactions energy: -282.809 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.470 local terms energy: -123.362340 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -399.240176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.240176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.475858 (E_RNA) where: Base-Base interactions energy: -275.193 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.931 local terms energy: -123.352278 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -403.175788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.289632 (E_RNA) where: Base-Base interactions energy: -274.020 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.113 local terms energy: -129.156411 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -376.309618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.309618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665540 (E_RNA) where: Base-Base interactions energy: -265.780 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.950 local terms energy: -109.934774 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -515.337334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.337334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.903304 (E_RNA) where: Base-Base interactions energy: -353.222 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.005 local terms energy: -162.675700 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -482.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.447830 (E_RNA) where: Base-Base interactions energy: -333.049 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.021 local terms energy: -149.378348 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -483.509755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.509755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.565282 (E_RNA) where: Base-Base interactions energy: -337.618 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.929 local terms energy: -145.018807 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -484.082215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.082215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.429755 (E_RNA) where: Base-Base interactions energy: -338.710 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.332 local terms energy: -145.388455 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -464.868484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.868484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.116934 (E_RNA) where: Base-Base interactions energy: -309.527 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.745 local terms energy: -154.844690 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -437.690208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.690208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.831425 (E_RNA) where: Base-Base interactions energy: -299.352 where: short stacking energy: -137.426 Base-Backbone interact. energy: -1.729 local terms energy: -136.750592 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -419.758399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.758399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.134561 (E_RNA) where: Base-Base interactions energy: -294.994 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.076 local terms energy: -125.063975 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -393.090047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.090047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.200262 (E_RNA) where: Base-Base interactions energy: -273.250 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.150 local terms energy: -119.800615 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -400.607997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.607997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.757306 (E_RNA) where: Base-Base interactions energy: -270.850 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.572 local terms energy: -129.335941 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -384.632113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.632113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.295174 (E_RNA) where: Base-Base interactions energy: -280.613 where: short stacking energy: -124.746 Base-Backbone interact. energy: 0.014 local terms energy: -104.696374 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -522.510476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.510476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.666062 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.013 local terms energy: -163.898029 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -497.892539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.892539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.149178 (E_RNA) where: Base-Base interactions energy: -347.494 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.050 local terms energy: -150.605260 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -502.204693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238322 (E_RNA) where: Base-Base interactions energy: -357.775 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.603 local terms energy: -143.859846 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -479.422242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.422242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.709501 (E_RNA) where: Base-Base interactions energy: -331.226 where: short stacking energy: -146.250 Base-Backbone interact. energy: 0.027 local terms energy: -148.510487 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -427.867527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.867527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.358407 (E_RNA) where: Base-Base interactions energy: -303.844 where: short stacking energy: -123.944 Base-Backbone interact. energy: -0.458 local terms energy: -124.056544 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -441.191898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.191898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.740647 (E_RNA) where: Base-Base interactions energy: -296.970 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.240 local terms energy: -144.530353 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -409.106785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.106785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.138177 (E_RNA) where: Base-Base interactions energy: -282.358 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.309 local terms energy: -126.471516 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -403.835382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.817233 (E_RNA) where: Base-Base interactions energy: -285.051 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.152 local terms energy: -119.615144 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -391.414955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.414955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.671385 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -112.699 Base-Backbone interact. energy: 1.818 local terms energy: -129.820441 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -378.892375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.892375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.083352 (E_RNA) where: Base-Base interactions energy: -260.905 where: short stacking energy: -103.063 Base-Backbone interact. energy: -1.288 local terms energy: -116.890916 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -513.814255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.814255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.051023 (E_RNA) where: Base-Base interactions energy: -350.595 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.005 local terms energy: -163.451785 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -502.466345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.466345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637303 (E_RNA) where: Base-Base interactions energy: -346.920 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.580 local terms energy: -155.137387 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -484.354928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.354928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.497976 (E_RNA) where: Base-Base interactions energy: -336.261 where: short stacking energy: -146.574 Base-Backbone interact. energy: -0.590 local terms energy: -147.646746 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -483.800605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.800605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.206471 (E_RNA) where: Base-Base interactions energy: -330.621 where: short stacking energy: -146.292 Base-Backbone interact. energy: 0.664 local terms energy: -154.249824 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -433.192962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.192962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.878222 (E_RNA) where: Base-Base interactions energy: -301.687 where: short stacking energy: -118.024 Base-Backbone interact. energy: 0.933 local terms energy: -133.124416 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -421.196352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.196352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.281387 (E_RNA) where: Base-Base interactions energy: -292.701 where: short stacking energy: -126.579 Base-Backbone interact. energy: 0.111 local terms energy: -128.691331 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -430.045021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.045021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.544839 (E_RNA) where: Base-Base interactions energy: -288.313 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.612 local terms energy: -141.619150 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -378.354098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.354098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.868938 (E_RNA) where: Base-Base interactions energy: -255.095 where: short stacking energy: -101.946 Base-Backbone interact. energy: -0.367 local terms energy: -123.407537 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -406.693042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.693042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.813309 (E_RNA) where: Base-Base interactions energy: -289.999 where: short stacking energy: -118.404 Base-Backbone interact. energy: -0.052 local terms energy: -116.762554 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -391.834559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.834559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.323236 (E_RNA) where: Base-Base interactions energy: -274.851 where: short stacking energy: -123.743 Base-Backbone interact. energy: -0.282 local terms energy: -117.190332 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -498.817220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.817220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.042358 (E_RNA) where: Base-Base interactions energy: -342.250 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.199 local terms energy: -156.592779 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -505.047934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.223472 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.351 local terms energy: -161.881237 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -470.492487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.492487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538333 (E_RNA) where: Base-Base interactions energy: -332.933 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.781 local terms energy: -136.823665 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -466.734337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.734337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.035304 (E_RNA) where: Base-Base interactions energy: -320.602 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.788 local terms energy: -145.645098 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -429.094101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.094101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.521155 (E_RNA) where: Base-Base interactions energy: -301.368 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.108 local terms energy: -128.045323 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -421.007110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.007110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.372692 (E_RNA) where: Base-Base interactions energy: -293.518 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.693 local terms energy: -127.161431 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -428.518934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.518934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.982538 (E_RNA) where: Base-Base interactions energy: -288.833 where: short stacking energy: -124.815 Base-Backbone interact. energy: -1.501 local terms energy: -138.649052 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -388.610339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577913 (E_RNA) where: Base-Base interactions energy: -269.442 where: short stacking energy: -107.130 Base-Backbone interact. energy: 0.923 local terms energy: -121.058704 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -26.349 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -384.899060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.899060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.306587 (E_RNA) where: Base-Base interactions energy: -278.698 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.185 local terms energy: -106.423768 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -361.969267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.969267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.108784 (E_RNA) where: Base-Base interactions energy: -254.467 where: short stacking energy: -101.454 Base-Backbone interact. energy: -0.064 local terms energy: -107.577620 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -508.038722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.038722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.427555 (E_RNA) where: Base-Base interactions energy: -352.341 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.018 local terms energy: -156.068557 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -490.522647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.891510 (E_RNA) where: Base-Base interactions energy: -336.598 where: short stacking energy: -150.768 Base-Backbone interact. energy: -1.084 local terms energy: -153.209282 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -485.422401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.422401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.097592 (E_RNA) where: Base-Base interactions energy: -332.522 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.081 local terms energy: -153.494841 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -474.602061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.602061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.785597 (E_RNA) where: Base-Base interactions energy: -335.898 where: short stacking energy: -138.939 Base-Backbone interact. energy: -1.968 local terms energy: -136.919176 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -434.688947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.688947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.262799 (E_RNA) where: Base-Base interactions energy: -301.240 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.199 local terms energy: -133.823556 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -428.954307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.954307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.341434 (E_RNA) where: Base-Base interactions energy: -302.322 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.118 local terms energy: -126.901144 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -394.702689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.702689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.798186 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.125 local terms energy: -115.403957 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -408.625479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.625479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.363625 (E_RNA) where: Base-Base interactions energy: -284.676 where: short stacking energy: -123.793 Base-Backbone interact. energy: -0.944 local terms energy: -123.744128 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.738 (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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -406.865303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.865303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.553516 (E_RNA) where: Base-Base interactions energy: -279.394 where: short stacking energy: -115.101 Base-Backbone interact. energy: 0.184 local terms energy: -128.343054 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -370.789064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.789064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.140924 (E_RNA) where: Base-Base interactions energy: -262.145 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.065 local terms energy: -108.930762 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -495.474168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.474168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.786981 (E_RNA) where: Base-Base interactions energy: -341.109 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.217 local terms energy: -154.460280 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -496.613475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.613475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.800879 (E_RNA) where: Base-Base interactions energy: -344.663 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.435 local terms energy: -151.703040 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -478.715095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.715095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.148633 (E_RNA) where: Base-Base interactions energy: -336.913 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.912 local terms energy: -141.323758 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -465.834120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.834120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.952457 (E_RNA) where: Base-Base interactions energy: -316.357 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.691 local terms energy: -148.904078 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -445.247606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.247606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.967186 (E_RNA) where: Base-Base interactions energy: -316.144 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.061 local terms energy: -129.761748 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -418.779407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.779407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.143966 (E_RNA) where: Base-Base interactions energy: -286.799 where: short stacking energy: -131.990 Base-Backbone interact. energy: -0.274 local terms energy: -132.071041 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -423.855330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.855330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.343120 (E_RNA) where: Base-Base interactions energy: -294.989 where: short stacking energy: -131.751 Base-Backbone interact. energy: -0.290 local terms energy: -129.064458 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -399.826524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.826524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.566409 (E_RNA) where: Base-Base interactions energy: -270.725 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.480 local terms energy: -129.360752 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -385.668138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.668138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.368368 (E_RNA) where: Base-Base interactions energy: -274.934 where: short stacking energy: -112.758 Base-Backbone interact. energy: 0.452 local terms energy: -111.885774 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -374.601554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.601554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.980439 (E_RNA) where: Base-Base interactions energy: -247.712 where: short stacking energy: -102.741 Base-Backbone interact. energy: -1.069 local terms energy: -126.198739 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -511.446539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.690517 (E_RNA) where: Base-Base interactions energy: -355.216 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.402 local terms energy: -156.072963 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -498.191869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.191869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.434069 (E_RNA) where: Base-Base interactions energy: -344.487 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.658 local terms energy: -153.289341 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -470.413077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.413077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.723231 (E_RNA) where: Base-Base interactions energy: -324.281 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.359 local terms energy: -146.082272 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -484.935181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.935181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.181918 (E_RNA) where: Base-Base interactions energy: -335.884 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.149 local terms energy: -149.148763 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -460.547831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.547831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.606484 (E_RNA) where: Base-Base interactions energy: -319.220 where: short stacking energy: -131.705 Base-Backbone interact. energy: -1.459 local terms energy: -139.927063 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -424.926525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.926525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.068178 (E_RNA) where: Base-Base interactions energy: -294.179 where: short stacking energy: -125.926 Base-Backbone interact. energy: -0.155 local terms energy: -130.734407 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -451.029297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.029297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.377538 (E_RNA) where: Base-Base interactions energy: -302.405 where: short stacking energy: -135.127 Base-Backbone interact. energy: 0.479 local terms energy: -149.451801 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -400.988783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.988783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.259309 (E_RNA) where: Base-Base interactions energy: -276.418 where: short stacking energy: -115.054 Base-Backbone interact. energy: -0.184 local terms energy: -124.657754 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -408.768724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.768724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.256595 (E_RNA) where: Base-Base interactions energy: -293.210 where: short stacking energy: -120.847 Base-Backbone interact. energy: -1.432 local terms energy: -114.615203 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -371.850506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.850506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.845312 (E_RNA) where: Base-Base interactions energy: -261.559 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.552 local terms energy: -110.734267 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -27.003 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -507.863268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.863268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.181509 (E_RNA) where: Base-Base interactions energy: -353.159 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.077 local terms energy: -154.945649 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -511.154069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.750678 (E_RNA) where: Base-Base interactions energy: -349.491 where: short stacking energy: -153.029 Base-Backbone interact. energy: 0.791 local terms energy: -163.050896 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -482.697186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.697186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.350671 (E_RNA) where: Base-Base interactions energy: -323.982 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.020 local terms energy: -159.348710 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -476.916552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064034 (E_RNA) where: Base-Base interactions energy: -327.787 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.353 local terms energy: -148.923705 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -455.625458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.625458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.814376 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -134.401 Base-Backbone interact. energy: 0.923 local terms energy: -144.362134 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -429.138885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.138885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.447507 (E_RNA) where: Base-Base interactions energy: -293.375 where: short stacking energy: -125.226 Base-Backbone interact. energy: -1.162 local terms energy: -134.910753 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -405.090633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.090633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.102811 (E_RNA) where: Base-Base interactions energy: -277.353 where: short stacking energy: -120.680 Base-Backbone interact. energy: -1.397 local terms energy: -126.352671 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -401.344851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.344851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.918742 (E_RNA) where: Base-Base interactions energy: -285.173 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.463 local terms energy: -116.282281 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -377.559506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.559506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.652873 (E_RNA) where: Base-Base interactions energy: -262.920 where: short stacking energy: -114.148 Base-Backbone interact. energy: 2.402 local terms energy: -118.134334 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -381.749604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.749604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.353224 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -116.950 Base-Backbone interact. energy: -0.575 local terms energy: -119.593812 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -510.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.714226 (E_RNA) where: Base-Base interactions energy: -341.529 where: short stacking energy: -152.759 Base-Backbone interact. energy: -1.247 local terms energy: -167.938448 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -501.529228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.529228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799899 (E_RNA) where: Base-Base interactions energy: -342.430 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.293 local terms energy: -159.076046 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -483.174539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.174539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.539596 (E_RNA) where: Base-Base interactions energy: -329.819 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.077 local terms energy: -153.643517 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -471.256049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.256049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.630280 (E_RNA) where: Base-Base interactions energy: -330.182 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.108 local terms energy: -141.341208 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -444.655917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.655917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.881748 (E_RNA) where: Base-Base interactions energy: -304.767 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.354 local terms energy: -139.760119 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -432.260729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.260729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.653643 (E_RNA) where: Base-Base interactions energy: -297.869 where: short stacking energy: -122.412 Base-Backbone interact. energy: 0.238 local terms energy: -135.022233 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -387.208837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.208837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.296063 (E_RNA) where: Base-Base interactions energy: -264.713 where: short stacking energy: -114.104 Base-Backbone interact. energy: 1.116 local terms energy: -123.699851 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -395.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.932733 (E_RNA) where: Base-Base interactions energy: -280.416 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.129 local terms energy: -115.386784 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -380.824145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.824145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.918301 (E_RNA) where: Base-Base interactions energy: -260.129 where: short stacking energy: -108.050 Base-Backbone interact. energy: -0.329 local terms energy: -120.460541 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -373.077028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.077028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.151432 (E_RNA) where: Base-Base interactions energy: -257.090 where: short stacking energy: -92.468 Base-Backbone interact. energy: 4.224 local terms energy: -120.285473 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -505.999452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.999452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.350099 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.315 local terms energy: -158.494227 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -490.999169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.999169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062003 (E_RNA) where: Base-Base interactions energy: -342.939 where: short stacking energy: -153.371 Base-Backbone interact. energy: 2.044 local terms energy: -150.166867 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -477.898787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.898787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.155197 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -131.315 Base-Backbone interact. energy: -1.218 local terms energy: -135.219111 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -467.117521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.117521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.265286 (E_RNA) where: Base-Base interactions energy: -340.222 where: short stacking energy: -130.617 Base-Backbone interact. energy: 0.690 local terms energy: -127.733353 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -447.469557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.469557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.419464 (E_RNA) where: Base-Base interactions energy: -312.248 where: short stacking energy: -129.779 Base-Backbone interact. energy: -0.627 local terms energy: -135.544538 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -419.594508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.594508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.113948 (E_RNA) where: Base-Base interactions energy: -295.528 where: short stacking energy: -126.038 Base-Backbone interact. energy: 0.808 local terms energy: -125.394484 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -414.908548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.908548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.528458 (E_RNA) where: Base-Base interactions energy: -280.717 where: short stacking energy: -126.481 Base-Backbone interact. energy: -0.111 local terms energy: -134.700002 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -390.572523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.572523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.979665 (E_RNA) where: Base-Base interactions energy: -277.023 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.634 local terms energy: -113.322942 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -397.724737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.724737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.748179 (E_RNA) where: Base-Base interactions energy: -270.612 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.187 local terms energy: -126.949926 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -374.929449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.929449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.470726 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -101.062 Base-Backbone interact. energy: 0.324 local terms energy: -121.546118 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -519.449659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.449659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.887360 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.701 local terms energy: -161.422421 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -499.030039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.030039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.272273 (E_RNA) where: Base-Base interactions energy: -347.450 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.786 local terms energy: -151.036481 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -490.998163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.998163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.839742 (E_RNA) where: Base-Base interactions energy: -331.486 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.282 local terms energy: -160.070935 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.842 (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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -467.060884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.060884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.748197 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.069 local terms energy: -144.523318 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -474.107302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.107302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754742 (E_RNA) where: Base-Base interactions energy: -320.127 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.628 local terms energy: -153.999771 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -445.414021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.414021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.688253 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.149 local terms energy: -127.901307 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -393.198319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.198319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.038034 (E_RNA) where: Base-Base interactions energy: -274.156 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.727 local terms energy: -119.154687 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -401.320018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.320018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.778613 (E_RNA) where: Base-Base interactions energy: -290.796 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.222 local terms energy: -110.760556 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -400.312924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.312924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.737682 (E_RNA) where: Base-Base interactions energy: -280.339 where: short stacking energy: -112.657 Base-Backbone interact. energy: 0.097 local terms energy: -120.495861 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -372.455930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.455930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.200436 (E_RNA) where: Base-Base interactions energy: -255.955 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.586 local terms energy: -116.658830 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -512.368077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.800431 (E_RNA) where: Base-Base interactions energy: -351.240 where: short stacking energy: -161.576 Base-Backbone interact. energy: -1.565 local terms energy: -159.995195 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -494.119905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.119905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.297833 (E_RNA) where: Base-Base interactions energy: -347.984 where: short stacking energy: -143.652 Base-Backbone interact. energy: 0.128 local terms energy: -146.441794 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -499.708607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.708607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770250 (E_RNA) where: Base-Base interactions energy: -343.613 where: short stacking energy: -153.798 Base-Backbone interact. energy: -1.203 local terms energy: -154.954055 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -468.810053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.810053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.936435 (E_RNA) where: Base-Base interactions energy: -320.433 where: short stacking energy: -139.585 Base-Backbone interact. energy: -0.913 local terms energy: -147.590925 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -477.984428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.984428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283249 (E_RNA) where: Base-Base interactions energy: -327.698 where: short stacking energy: -146.333 Base-Backbone interact. energy: 0.024 local terms energy: -150.609016 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -443.735921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.735921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.911421 (E_RNA) where: Base-Base interactions energy: -296.140 where: short stacking energy: -127.164 Base-Backbone interact. energy: -0.300 local terms energy: -147.471175 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -406.363208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.363208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.672935 (E_RNA) where: Base-Base interactions energy: -283.603 where: short stacking energy: -108.075 Base-Backbone interact. energy: -0.987 local terms energy: -122.082274 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -384.484734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.484734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554013 (E_RNA) where: Base-Base interactions energy: -266.721 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.813 local terms energy: -117.020783 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -396.562218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.562218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.775002 (E_RNA) where: Base-Base interactions energy: -266.414 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.506 local terms energy: -129.854947 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -356.872846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.872846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.517727 (E_RNA) where: Base-Base interactions energy: -248.644 where: short stacking energy: -104.739 Base-Backbone interact. energy: 3.140 local terms energy: -112.013824 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -515.015544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.015544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.094294 (E_RNA) where: Base-Base interactions energy: -361.303 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.018 local terms energy: -153.773157 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -503.279795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.279795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.529568 (E_RNA) where: Base-Base interactions energy: -357.025 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.534 local terms energy: -145.970658 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -478.401823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.401823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.823350 (E_RNA) where: Base-Base interactions energy: -333.289 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.695 local terms energy: -144.839266 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -466.264899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.264899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.771746 (E_RNA) where: Base-Base interactions energy: -334.626 where: short stacking energy: -137.647 Base-Backbone interact. energy: 0.454 local terms energy: -132.599737 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -452.811660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.811660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.111077 (E_RNA) where: Base-Base interactions energy: -320.066 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.191 local terms energy: -132.854344 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -425.562996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.562996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.981161 (E_RNA) where: Base-Base interactions energy: -300.906 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.496 local terms energy: -124.578889 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -433.916363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.941378 (E_RNA) where: Base-Base interactions energy: -291.448 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.266 local terms energy: -143.227840 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 1.025 (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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -381.576534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.576534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.790032 (E_RNA) where: Base-Base interactions energy: -273.206 where: short stacking energy: -109.977 Base-Backbone interact. energy: -0.146 local terms energy: -108.437789 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -374.573000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.573000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.490205 (E_RNA) where: Base-Base interactions energy: -266.434 where: short stacking energy: -117.556 Base-Backbone interact. energy: -0.100 local terms energy: -108.956199 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -376.787033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.787033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.189789 (E_RNA) where: Base-Base interactions energy: -257.606 where: short stacking energy: -102.147 Base-Backbone interact. energy: 0.057 local terms energy: -119.641179 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -501.229869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.229869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.746619 (E_RNA) where: Base-Base interactions energy: -355.439 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.120 local terms energy: -146.187176 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -512.451500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.451500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467457 (E_RNA) where: Base-Base interactions energy: -367.820 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.769 local terms energy: -144.878781 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -484.175078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.175078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197340 (E_RNA) where: Base-Base interactions energy: -339.410 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.738 local terms energy: -144.049874 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -470.221694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.221694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.352533 (E_RNA) where: Base-Base interactions energy: -321.185 where: short stacking energy: -138.117 Base-Backbone interact. energy: -1.162 local terms energy: -148.005333 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -440.394538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.394538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.896269 (E_RNA) where: Base-Base interactions energy: -296.252 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.599 local terms energy: -144.045422 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -459.098683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.098683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.115549 (E_RNA) where: Base-Base interactions energy: -320.229 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.254 local terms energy: -138.632328 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.017 (S_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: 52 Temperature: 1.200000 Total energy: -420.035062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.035062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.785849 (E_RNA) where: Base-Base interactions energy: -299.425 where: short stacking energy: -131.061 Base-Backbone interact. energy: 0.539 local terms energy: -121.899716 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -420.840873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.327182 (E_RNA) where: Base-Base interactions energy: -288.959 where: short stacking energy: -128.866 Base-Backbone interact. energy: -0.109 local terms energy: -132.259543 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -364.287991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.287991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.426358 (E_RNA) where: Base-Base interactions energy: -252.345 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.388 local terms energy: -111.693351 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -371.393742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.393742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939802 (E_RNA) where: Base-Base interactions energy: -252.348 where: short stacking energy: -102.409 Base-Backbone interact. energy: -0.393 local terms energy: -119.199588 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -511.500317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.500317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809803 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.416 local terms energy: -163.226384 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -513.360427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.360427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.945094 (E_RNA) where: Base-Base interactions energy: -365.550 where: short stacking energy: -150.443 Base-Backbone interact. energy: -1.767 local terms energy: -146.628903 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -484.171644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.171644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538617 (E_RNA) where: Base-Base interactions energy: -331.639 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.388 local terms energy: -152.511899 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -445.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.879093 (E_RNA) where: Base-Base interactions energy: -292.840 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.109 local terms energy: -152.929804 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -459.584443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.584443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.299653 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.218 local terms energy: -134.484761 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -447.425951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.425951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.719199 (E_RNA) where: Base-Base interactions energy: -303.235 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.288 local terms energy: -144.196845 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -428.279360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.279360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.672299 (E_RNA) where: Base-Base interactions energy: -295.776 where: short stacking energy: -128.121 Base-Backbone interact. energy: 2.118 local terms energy: -135.014378 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -398.442755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872280 (E_RNA) where: Base-Base interactions energy: -272.552 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.638 local terms energy: -125.682082 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -359.577285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.577285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.323847 (E_RNA) where: Base-Base interactions energy: -240.395 where: short stacking energy: -111.957 Base-Backbone interact. energy: 1.183 local terms energy: -121.111668 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -359.150551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.150551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.997081 (E_RNA) where: Base-Base interactions energy: -250.315 where: short stacking energy: -99.532 Base-Backbone interact. energy: 0.017 local terms energy: -109.699428 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -510.552552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.552552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.126224 (E_RNA) where: Base-Base interactions energy: -361.054 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.157 local terms energy: -149.915035 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -503.221849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.221849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.556732 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -151.055 Base-Backbone interact. energy: -1.788 local terms energy: -157.500237 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -481.089863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.089863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.433673 (E_RNA) where: Base-Base interactions energy: -335.753 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.250 local terms energy: -145.430728 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -434.339059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.339059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.446346 (E_RNA) where: Base-Base interactions energy: -308.197 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.810 local terms energy: -125.439534 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -454.997463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.997463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.322201 (E_RNA) where: Base-Base interactions energy: -318.653 where: short stacking energy: -141.148 Base-Backbone interact. energy: -1.664 local terms energy: -135.005462 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -459.478559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.478559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.871503 (E_RNA) where: Base-Base interactions energy: -322.094 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.009 local terms energy: -137.768573 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -422.579258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.579258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.176026 (E_RNA) where: Base-Base interactions energy: -290.826 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.125 local terms energy: -132.225266 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -413.115363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.115363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.805233 (E_RNA) where: Base-Base interactions energy: -283.886 where: short stacking energy: -113.459 Base-Backbone interact. energy: -0.687 local terms energy: -129.232384 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -385.677324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.677324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.073167 (E_RNA) where: Base-Base interactions energy: -266.160 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.329 local terms energy: -119.584371 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -378.013146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.013146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725076 (E_RNA) where: Base-Base interactions energy: -259.838 where: short stacking energy: -103.636 Base-Backbone interact. energy: 1.133 local terms energy: -120.020204 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -507.336605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535746 (E_RNA) where: Base-Base interactions energy: -359.353 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.716 local terms energy: -147.466142 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -524.379175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.379175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.646704 (E_RNA) where: Base-Base interactions energy: -358.734 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.005 local terms energy: -165.906943 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -486.658724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.658724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.236289 (E_RNA) where: Base-Base interactions energy: -334.129 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.027 local terms energy: -153.079985 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -465.795418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.795418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.957823 (E_RNA) where: Base-Base interactions energy: -317.284 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.917 local terms energy: -147.756242 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -405.764306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.764306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.176596 (E_RNA) where: Base-Base interactions energy: -284.801 where: short stacking energy: -120.978 Base-Backbone interact. energy: -1.078 local terms energy: -120.297738 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -436.237001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.237001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.796657 (E_RNA) where: Base-Base interactions energy: -307.702 where: short stacking energy: -136.668 Base-Backbone interact. energy: 2.775 local terms energy: -131.869338 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -425.669707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.669707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.910808 (E_RNA) where: Base-Base interactions energy: -301.064 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.532 local terms energy: -124.315150 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -384.693790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.693790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.368848 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -120.567 Base-Backbone interact. energy: 2.520 local terms energy: -124.780799 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -387.033938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.346678 (E_RNA) where: Base-Base interactions energy: -272.999 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.373 local terms energy: -113.974129 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -363.899126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.899126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.991580 (E_RNA) where: Base-Base interactions energy: -254.292 where: short stacking energy: -105.632 Base-Backbone interact. energy: 0.130 local terms energy: -109.829789 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -513.953987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.953987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.854673 (E_RNA) where: Base-Base interactions energy: -353.957 where: short stacking energy: -135.219 Base-Backbone interact. energy: -2.419 local terms energy: -158.478676 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.901 (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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -500.902229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.902229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571136 (E_RNA) where: Base-Base interactions energy: -335.882 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.999 local terms energy: -164.690482 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -478.267322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.267322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.626193 (E_RNA) where: Base-Base interactions energy: -330.314 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.734 local terms energy: -147.578448 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -477.240509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.240509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.928043 (E_RNA) where: Base-Base interactions energy: -326.858 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.123 local terms energy: -150.947432 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -428.574026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.574026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.024929 (E_RNA) where: Base-Base interactions energy: -287.927 where: short stacking energy: -123.363 Base-Backbone interact. energy: -2.138 local terms energy: -138.960532 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -408.316467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.316467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.597431 (E_RNA) where: Base-Base interactions energy: -271.512 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.248 local terms energy: -136.836863 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -429.757949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.757949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.853856 (E_RNA) where: Base-Base interactions energy: -294.568 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.991 local terms energy: -134.294900 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -402.798273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.798273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.060829 (E_RNA) where: Base-Base interactions energy: -288.060 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.154 local terms energy: -114.846664 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -375.057236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.057236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.472861 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -108.530 Base-Backbone interact. energy: 0.358 local terms energy: -115.599280 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -382.118573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.118573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.268514 (E_RNA) where: Base-Base interactions energy: -258.703 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.278 local terms energy: -123.286871 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -518.379863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.379863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.737712 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.122 local terms energy: -148.786777 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -501.074235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.074235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174512 (E_RNA) where: Base-Base interactions energy: -343.267 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.289 local terms energy: -157.618380 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -490.892279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.892279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.228594 (E_RNA) where: Base-Base interactions energy: -333.710 where: short stacking energy: -158.446 Base-Backbone interact. energy: -2.100 local terms energy: -155.418592 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -483.174316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.174316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.335951 (E_RNA) where: Base-Base interactions energy: -332.622 where: short stacking energy: -140.658 Base-Backbone interact. energy: -1.728 local terms energy: -148.985094 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -422.350760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.350760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.449345 (E_RNA) where: Base-Base interactions energy: -286.948 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.850 local terms energy: -134.651401 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -430.693390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.693390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.200994 (E_RNA) where: Base-Base interactions energy: -298.292 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.433 local terms energy: -134.475345 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -421.026458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.026458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.083344 (E_RNA) where: Base-Base interactions energy: -283.291 where: short stacking energy: -129.601 Base-Backbone interact. energy: 0.295 local terms energy: -138.086555 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -393.966685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.966685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.544646 (E_RNA) where: Base-Base interactions energy: -283.862 where: short stacking energy: -122.812 Base-Backbone interact. energy: -0.342 local terms energy: -110.341105 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -371.893769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.893769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.337045 (E_RNA) where: Base-Base interactions energy: -258.045 where: short stacking energy: -110.969 Base-Backbone interact. energy: -1.273 local terms energy: -113.019411 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -388.680001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.680001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.193702 (E_RNA) where: Base-Base interactions energy: -264.483 where: short stacking energy: -108.025 Base-Backbone interact. energy: -1.080 local terms energy: -123.630238 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -509.107285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.107285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.208643 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -140.614 Base-Backbone interact. energy: 0.004 local terms energy: -144.011040 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -501.572949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.572949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.631692 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -146.737 Base-Backbone interact. energy: -1.228 local terms energy: -159.439421 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -466.984517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.283481 (E_RNA) where: Base-Base interactions energy: -323.731 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.403 local terms energy: -143.149425 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -467.995884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.995884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.700328 (E_RNA) where: Base-Base interactions energy: -320.514 where: short stacking energy: -143.878 Base-Backbone interact. energy: 1.171 local terms energy: -149.357318 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -450.225665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.225665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.881471 (E_RNA) where: Base-Base interactions energy: -313.837 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.903 local terms energy: -136.142070 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -407.057533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.057533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.407532 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -121.842 Base-Backbone interact. energy: -0.328 local terms energy: -128.400794 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -444.773343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.773343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.511499 (E_RNA) where: Base-Base interactions energy: -323.823 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.832 local terms energy: -120.855837 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -393.529667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.529667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539759 (E_RNA) where: Base-Base interactions energy: -269.215 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.414 local terms energy: -123.910811 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -384.314085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.314085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.508818 (E_RNA) where: Base-Base interactions energy: -257.180 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.329 local terms energy: -127.000238 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -375.914792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.914792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.057896 (E_RNA) where: Base-Base interactions energy: -258.437 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.437 local terms energy: -117.184360 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -509.044303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.044303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422283 (E_RNA) where: Base-Base interactions energy: -348.095 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.512 local terms energy: -160.815050 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -494.021878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.021878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.250697 (E_RNA) where: Base-Base interactions energy: -344.745 where: short stacking energy: -144.464 Base-Backbone interact. energy: 0.087 local terms energy: -149.593575 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -461.514965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.514965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.075598 (E_RNA) where: Base-Base interactions energy: -324.233 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.385 local terms energy: -137.456930 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -38.447 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -462.462864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.462864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.767591 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.238 local terms energy: -147.351445 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -465.933990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.933990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.080967 (E_RNA) where: Base-Base interactions energy: -318.728 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.307 local terms energy: -147.045295 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -444.647461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.647461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.765627 (E_RNA) where: Base-Base interactions energy: -313.079 where: short stacking energy: -138.912 Base-Backbone interact. energy: 1.274 local terms energy: -132.960569 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -399.154547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.154547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.795932 (E_RNA) where: Base-Base interactions energy: -279.036 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.868 local terms energy: -119.891771 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -390.137315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.137315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.456674 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -105.723 Base-Backbone interact. energy: -0.632 local terms energy: -120.777701 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -393.895115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.895115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.264972 (E_RNA) where: Base-Base interactions energy: -267.855 where: short stacking energy: -114.753 Base-Backbone interact. energy: -1.178 local terms energy: -125.232214 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -363.959187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.959187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.378298 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -108.791 Base-Backbone interact. energy: -0.369 local terms energy: -110.799123 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -507.415363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.415363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.613393 (E_RNA) where: Base-Base interactions energy: -354.343 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.197 local terms energy: -153.074272 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -505.802291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.802291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.029422 (E_RNA) where: Base-Base interactions energy: -335.712 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.299 local terms energy: -170.018915 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -478.369152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.369152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.455703 (E_RNA) where: Base-Base interactions energy: -331.261 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.661 local terms energy: -146.534282 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -465.318770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.947503 (E_RNA) where: Base-Base interactions energy: -326.440 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.211 local terms energy: -139.295632 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -463.892375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.892375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.134577 (E_RNA) where: Base-Base interactions energy: -318.918 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.004 local terms energy: -145.212742 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -476.555461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.555461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.905708 (E_RNA) where: Base-Base interactions energy: -333.396 where: short stacking energy: -142.149 Base-Backbone interact. energy: 0.046 local terms energy: -143.555612 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -400.265037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.265037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.709125 (E_RNA) where: Base-Base interactions energy: -276.327 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.147 local terms energy: -124.235057 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -372.376638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.376638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.347260 (E_RNA) where: Base-Base interactions energy: -260.243 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.318 local terms energy: -112.786475 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -411.643336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.643336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.107854 (E_RNA) where: Base-Base interactions energy: -279.801 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.098 local terms energy: -132.209285 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -382.384325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.384325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.016816 (E_RNA) where: Base-Base interactions energy: -273.835 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.260 local terms energy: -108.921505 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -507.140831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.140831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.352884 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.969 local terms energy: -148.031064 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -494.306475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.747612 (E_RNA) where: Base-Base interactions energy: -341.231 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.636 local terms energy: -152.881025 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -487.443978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.443978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842651 (E_RNA) where: Base-Base interactions energy: -327.943 where: short stacking energy: -144.381 Base-Backbone interact. energy: -1.125 local terms energy: -158.774228 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -470.378753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.378753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.769590 (E_RNA) where: Base-Base interactions energy: -324.919 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.362 local terms energy: -145.488822 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -440.672128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.672128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.038805 (E_RNA) where: Base-Base interactions energy: -306.667 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.506 local terms energy: -133.865247 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -461.132772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.132772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769788 (E_RNA) where: Base-Base interactions energy: -329.414 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.641 local terms energy: -131.715491 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -421.359054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.359054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.535463 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -131.703 Base-Backbone interact. energy: 0.093 local terms energy: -119.101449 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -432.963685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.963685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.325016 (E_RNA) where: Base-Base interactions energy: -289.035 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.190 local terms energy: -144.099183 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -390.009653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.009653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.181033 (E_RNA) where: Base-Base interactions energy: -287.668 where: short stacking energy: -124.514 Base-Backbone interact. energy: 0.144 local terms energy: -102.656757 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -398.679346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.224188 (E_RNA) where: Base-Base interactions energy: -273.508 where: short stacking energy: -108.948 Base-Backbone interact. energy: -0.034 local terms energy: -125.682631 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -505.299447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.800606 (E_RNA) where: Base-Base interactions energy: -354.902 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.569 local terms energy: -150.329257 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -494.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.975612 (E_RNA) where: Base-Base interactions energy: -338.941 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.437 local terms energy: -155.597906 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -472.471791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.471791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.660685 (E_RNA) where: Base-Base interactions energy: -319.945 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.009 local terms energy: -152.706548 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -485.290050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.290050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.184361 (E_RNA) where: Base-Base interactions energy: -332.765 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.805 local terms energy: -152.614768 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -467.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.134457 (E_RNA) where: Base-Base interactions energy: -326.668 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.959 local terms energy: -140.507679 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -448.340694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.340694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.479252 (E_RNA) where: Base-Base interactions energy: -318.265 where: short stacking energy: -125.422 Base-Backbone interact. energy: -0.767 local terms energy: -129.447467 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -406.349556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.349556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.870129 (E_RNA) where: Base-Base interactions energy: -295.618 where: short stacking energy: -116.045 Base-Backbone interact. energy: -1.485 local terms energy: -109.767290 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -400.640556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.640556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.450744 (E_RNA) where: Base-Base interactions energy: -273.890 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.260 local terms energy: -127.300418 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.810 (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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -407.246171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.246171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.529944 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -114.408 Base-Backbone interact. energy: -1.166 local terms energy: -127.433750 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -380.866575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391399 (E_RNA) where: Base-Base interactions energy: -262.192 where: short stacking energy: -105.477 Base-Backbone interact. energy: -0.268 local terms energy: -118.930919 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -503.890519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.890519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.074373 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -149.397 Base-Backbone interact. energy: -1.751 local terms energy: -150.055422 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -490.213126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.213126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.585163 (E_RNA) where: Base-Base interactions energy: -342.643 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.829 local terms energy: -147.112839 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -474.169038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.652591 (E_RNA) where: Base-Base interactions energy: -323.255 where: short stacking energy: -142.684 Base-Backbone interact. energy: -0.055 local terms energy: -151.343078 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -464.609500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.609500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.213824 (E_RNA) where: Base-Base interactions energy: -323.957 where: short stacking energy: -140.949 Base-Backbone interact. energy: 1.191 local terms energy: -142.447823 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -468.754073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.754073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.649768 (E_RNA) where: Base-Base interactions energy: -319.997 where: short stacking energy: -141.527 Base-Backbone interact. energy: 0.179 local terms energy: -149.831795 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -441.009372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.009372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.337133 (E_RNA) where: Base-Base interactions energy: -293.324 where: short stacking energy: -124.277 Base-Backbone interact. energy: -0.492 local terms energy: -147.520619 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -412.305276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.305276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.003458 (E_RNA) where: Base-Base interactions energy: -288.561 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.380 local terms energy: -124.061685 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -419.893190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.893190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.391756 (E_RNA) where: Base-Base interactions energy: -300.938 where: short stacking energy: -134.649 Base-Backbone interact. energy: -0.073 local terms energy: -119.381062 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -419.254411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.254411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.762441 (E_RNA) where: Base-Base interactions energy: -294.265 where: short stacking energy: -140.426 Base-Backbone interact. energy: -1.504 local terms energy: -123.993458 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -369.137470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.137470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.336265 (E_RNA) where: Base-Base interactions energy: -265.824 where: short stacking energy: -103.389 Base-Backbone interact. energy: -0.239 local terms energy: -103.273382 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -510.922661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.922661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.086732 (E_RNA) where: Base-Base interactions energy: -357.395 where: short stacking energy: -163.958 Base-Backbone interact. energy: -1.205 local terms energy: -152.486651 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -505.066042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.356741 (E_RNA) where: Base-Base interactions energy: -358.445 where: short stacking energy: -150.975 Base-Backbone interact. energy: -1.302 local terms energy: -145.610152 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -483.150048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.150048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.332647 (E_RNA) where: Base-Base interactions energy: -342.909 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.577 local terms energy: -139.846119 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -464.620789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.620789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.644506 (E_RNA) where: Base-Base interactions energy: -312.852 where: short stacking energy: -151.711 Base-Backbone interact. energy: 0.571 local terms energy: -153.363885 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -474.410614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.410614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.610985 (E_RNA) where: Base-Base interactions energy: -330.789 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.264 local terms energy: -143.558378 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -417.641634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.641634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.028700 (E_RNA) where: Base-Base interactions energy: -287.214 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.150 local terms energy: -130.664795 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -420.033352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.033352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.034253 (E_RNA) where: Base-Base interactions energy: -299.561 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.951 local terms energy: -119.522361 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -402.870390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.870390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.012072 (E_RNA) where: Base-Base interactions energy: -284.345 where: short stacking energy: -127.439 Base-Backbone interact. energy: 1.660 local terms energy: -120.326447 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -417.908306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.908306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.924455 (E_RNA) where: Base-Base interactions energy: -279.395 where: short stacking energy: -127.764 Base-Backbone interact. energy: 0.990 local terms energy: -140.520243 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -396.108646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.720702 (E_RNA) where: Base-Base interactions energy: -284.885 where: short stacking energy: -127.476 Base-Backbone interact. energy: 0.415 local terms energy: -112.250176 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -514.536075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.536075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.686528 (E_RNA) where: Base-Base interactions energy: -351.687 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.185 local terms energy: -162.814075 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -493.837120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.837120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.456743 (E_RNA) where: Base-Base interactions energy: -341.824 where: short stacking energy: -147.446 Base-Backbone interact. energy: -2.417 local terms energy: -150.215740 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -482.619095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.619095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.844292 (E_RNA) where: Base-Base interactions energy: -335.763 where: short stacking energy: -151.426 Base-Backbone interact. energy: 0.547 local terms energy: -147.627883 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -482.764446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.764446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055022 (E_RNA) where: Base-Base interactions energy: -338.116 where: short stacking energy: -134.919 Base-Backbone interact. energy: 0.964 local terms energy: -145.902954 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -466.858632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.858632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.998755 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -145.201 Base-Backbone interact. energy: 0.649 local terms energy: -138.367113 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -406.037103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.037103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.459290 (E_RNA) where: Base-Base interactions energy: -271.749 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.635 local terms energy: -134.074747 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -418.322995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.322995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.853884 (E_RNA) where: Base-Base interactions energy: -280.920 where: short stacking energy: -132.602 Base-Backbone interact. energy: -1.291 local terms energy: -136.643325 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -429.901757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.901757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.217744 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -126.474 Base-Backbone interact. energy: 0.381 local terms energy: -134.229974 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -423.623821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.623821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.756357 (E_RNA) where: Base-Base interactions energy: -288.510 where: short stacking energy: -129.954 Base-Backbone interact. energy: -1.046 local terms energy: -134.200456 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -383.337455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.337455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.163671 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.586 local terms energy: -118.450147 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.826 (S_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: 66 Temperature: 0.900000 Total energy: -510.891141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.891141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.384830 (E_RNA) where: Base-Base interactions energy: -366.109 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.371 local terms energy: -144.904048 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -502.237227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.237227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.549250 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -146.000 Base-Backbone interact. energy: -2.540 local terms energy: -154.378049 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -475.710545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.710545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.077075 (E_RNA) where: Base-Base interactions energy: -338.172 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.320 local terms energy: -137.585089 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -481.321190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.321190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.644258 (E_RNA) where: Base-Base interactions energy: -336.893 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.353 local terms energy: -144.398446 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -462.051787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.051787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.346418 (E_RNA) where: Base-Base interactions energy: -318.345 where: short stacking energy: -136.665 Base-Backbone interact. energy: 0.439 local terms energy: -144.439904 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -410.716570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.716570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.264886 (E_RNA) where: Base-Base interactions energy: -284.336 where: short stacking energy: -109.324 Base-Backbone interact. energy: -0.399 local terms energy: -126.529947 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -429.224746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.224746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.881294 (E_RNA) where: Base-Base interactions energy: -296.105 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.307 local terms energy: -133.468739 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -401.851822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.851822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.081123 (E_RNA) where: Base-Base interactions energy: -275.213 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.853 local terms energy: -126.015712 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -396.779191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.779191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.183375 (E_RNA) where: Base-Base interactions energy: -275.113 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.289 local terms energy: -121.781575 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -393.043591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.605893 (E_RNA) where: Base-Base interactions energy: -273.812 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.573 local terms energy: -119.220586 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -516.239244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.239244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.609645 (E_RNA) where: Base-Base interactions energy: -358.250 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.268 local terms energy: -158.092257 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -493.043417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.043417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.391273 (E_RNA) where: Base-Base interactions energy: -341.394 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.936 local terms energy: -151.061329 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -488.786842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.786842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215403 (E_RNA) where: Base-Base interactions energy: -341.173 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.786 local terms energy: -147.256165 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -486.513020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.513020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.716543 (E_RNA) where: Base-Base interactions energy: -342.668 where: short stacking energy: -145.135 Base-Backbone interact. energy: -2.176 local terms energy: -141.872706 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -451.616432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.616432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.731557 (E_RNA) where: Base-Base interactions energy: -324.173 where: short stacking energy: -130.658 Base-Backbone interact. energy: -0.200 local terms energy: -129.358754 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -432.651175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.651175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.671975 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -121.561 Base-Backbone interact. energy: -2.008 local terms energy: -136.036091 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -415.587680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.587680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.716077 (E_RNA) where: Base-Base interactions energy: -301.027 where: short stacking energy: -118.676 Base-Backbone interact. energy: 0.074 local terms energy: -114.763189 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -399.622623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.622623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.131285 (E_RNA) where: Base-Base interactions energy: -265.336 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.718 local terms energy: -134.077825 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -377.544559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.544559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.891834 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.451 local terms energy: -121.065037 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -391.949008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.949008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.411792 (E_RNA) where: Base-Base interactions energy: -271.198 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.981 local terms energy: -120.233041 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -510.251370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.251370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.350141 (E_RNA) where: Base-Base interactions energy: -356.128 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.058 local terms energy: -154.164812 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -492.190445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.190445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.492045 (E_RNA) where: Base-Base interactions energy: -336.506 where: short stacking energy: -146.463 Base-Backbone interact. energy: 0.053 local terms energy: -156.038388 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -478.734496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.734496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.291314 (E_RNA) where: Base-Base interactions energy: -337.531 where: short stacking energy: -144.827 Base-Backbone interact. energy: 0.291 local terms energy: -142.051199 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -488.510791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.510791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.853194 (E_RNA) where: Base-Base interactions energy: -337.878 where: short stacking energy: -142.247 Base-Backbone interact. energy: 3.226 local terms energy: -154.201066 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -452.421826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.421826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968859 (E_RNA) where: Base-Base interactions energy: -314.255 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.821 local terms energy: -137.893198 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -449.465079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.465079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.390730 (E_RNA) where: Base-Base interactions energy: -314.336 where: short stacking energy: -131.891 Base-Backbone interact. energy: 1.538 local terms energy: -137.592990 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -403.613701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.613701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.313983 (E_RNA) where: Base-Base interactions energy: -274.485 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.733 local terms energy: -129.096472 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -402.932997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.932997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.697786 (E_RNA) where: Base-Base interactions energy: -290.422 where: short stacking energy: -118.848 Base-Backbone interact. energy: -1.264 local terms energy: -112.011577 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -403.248558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.248558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.619550 (E_RNA) where: Base-Base interactions energy: -270.983 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.149 local terms energy: -132.487985 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -362.478575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.478575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.120831 (E_RNA) where: Base-Base interactions energy: -250.396 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.636 local terms energy: -112.088702 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -520.601989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.601989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.754951 (E_RNA) where: Base-Base interactions energy: -366.758 where: short stacking energy: -158.415 Base-Backbone interact. energy: -1.029 local terms energy: -152.968381 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -499.792373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.210069 (E_RNA) where: Base-Base interactions energy: -351.136 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.266 local terms energy: -148.808032 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -488.278883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.278883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.668415 (E_RNA) where: Base-Base interactions energy: -341.110 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.992 local terms energy: -146.565624 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -487.249412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.249412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.566711 (E_RNA) where: Base-Base interactions energy: -329.781 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.257 local terms energy: -157.528820 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -454.277419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.277419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.465203 (E_RNA) where: Base-Base interactions energy: -317.115 where: short stacking energy: -139.586 Base-Backbone interact. energy: -0.023 local terms energy: -137.327044 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -411.198194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.198194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.309539 (E_RNA) where: Base-Base interactions energy: -279.323 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.130 local terms energy: -131.856068 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -423.688832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.688832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.838036 (E_RNA) where: Base-Base interactions energy: -287.637 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.402 local terms energy: -135.799053 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -421.086618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.086618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.384271 (E_RNA) where: Base-Base interactions energy: -283.090 where: short stacking energy: -121.088 Base-Backbone interact. energy: -0.005 local terms energy: -139.289012 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.182 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -379.956669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.956669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.219997 (E_RNA) where: Base-Base interactions energy: -253.922 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.750 local terms energy: -125.548061 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -370.484643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.484643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.069248 (E_RNA) where: Base-Base interactions energy: -264.016 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.891 local terms energy: -106.162810 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -517.150569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.150569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.586372 (E_RNA) where: Base-Base interactions energy: -357.044 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.400 local terms energy: -160.141507 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -515.840174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992436 (E_RNA) where: Base-Base interactions energy: -357.357 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.407 local terms energy: -158.228300 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -487.236483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.236483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.324714 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -150.076 Base-Backbone interact. energy: -1.149 local terms energy: -144.277552 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -473.168302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.168302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.005286 (E_RNA) where: Base-Base interactions energy: -334.239 where: short stacking energy: -136.878 Base-Backbone interact. energy: -0.510 local terms energy: -139.256799 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -423.127604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.127604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.245226 (E_RNA) where: Base-Base interactions energy: -283.160 where: short stacking energy: -130.022 Base-Backbone interact. energy: 0.175 local terms energy: -140.260045 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -450.139653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.139653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.664625 (E_RNA) where: Base-Base interactions energy: -316.356 where: short stacking energy: -137.276 Base-Backbone interact. energy: 0.265 local terms energy: -134.573578 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -443.157698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.157698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.332835 (E_RNA) where: Base-Base interactions energy: -310.119 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.055 local terms energy: -135.159351 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -431.365138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.365138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.227459 (E_RNA) where: Base-Base interactions energy: -306.968 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.151 local terms energy: -126.108619 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -378.933336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.933336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.363240 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -94.741 Base-Backbone interact. energy: -0.548 local terms energy: -131.590909 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -370.627869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774052 (E_RNA) where: Base-Base interactions energy: -271.392 where: short stacking energy: -107.627 Base-Backbone interact. energy: -1.223 local terms energy: -98.159033 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -506.504795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.504795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.877268 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -148.941 Base-Backbone interact. energy: -1.743 local terms energy: -155.265695 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -503.630008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.630008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.944059 (E_RNA) where: Base-Base interactions energy: -342.692 where: short stacking energy: -153.527 Base-Backbone interact. energy: -1.368 local terms energy: -159.884918 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -493.928672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.027050 (E_RNA) where: Base-Base interactions energy: -357.759 where: short stacking energy: -156.925 Base-Backbone interact. energy: 0.239 local terms energy: -136.507262 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -420.728776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.728776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.782607 (E_RNA) where: Base-Base interactions energy: -287.888 where: short stacking energy: -122.185 Base-Backbone interact. energy: 0.771 local terms energy: -133.666441 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -483.969391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.969391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.205326 (E_RNA) where: Base-Base interactions energy: -344.329 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.514 local terms energy: -139.362743 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -449.998264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.998264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.287404 (E_RNA) where: Base-Base interactions energy: -306.984 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.825 local terms energy: -142.478748 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -434.340267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.340267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.502955 (E_RNA) where: Base-Base interactions energy: -311.423 where: short stacking energy: -123.916 Base-Backbone interact. energy: 2.212 local terms energy: -125.292133 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -421.673735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.673735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.834210 (E_RNA) where: Base-Base interactions energy: -292.355 where: short stacking energy: -128.313 Base-Backbone interact. energy: -0.323 local terms energy: -129.155795 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -404.079239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.079239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.428085 (E_RNA) where: Base-Base interactions energy: -272.785 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.279 local terms energy: -131.364731 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -359.288965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.288965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.630417 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -102.978 Base-Backbone interact. energy: 0.227 local terms energy: -105.417572 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -521.791377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.121145 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -151.013 Base-Backbone interact. energy: -1.011 local terms energy: -167.234045 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -486.128140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.128140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.377763 (E_RNA) where: Base-Base interactions energy: -334.480 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.403 local terms energy: -151.494745 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -463.640511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.290845 (E_RNA) where: Base-Base interactions energy: -315.252 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.768 local terms energy: -148.271387 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -488.567116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.567116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.802846 (E_RNA) where: Base-Base interactions energy: -340.275 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.570 local terms energy: -147.957286 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -472.898436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.898436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.075878 (E_RNA) where: Base-Base interactions energy: -336.306 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.219 local terms energy: -136.550559 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -450.405092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.405092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.992358 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.048 local terms energy: -132.791838 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -462.930469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.930469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.341870 (E_RNA) where: Base-Base interactions energy: -307.966 where: short stacking energy: -135.379 Base-Backbone interact. energy: -0.781 local terms energy: -154.594568 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -414.545572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.545572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.981386 (E_RNA) where: Base-Base interactions energy: -282.841 where: short stacking energy: -116.405 Base-Backbone interact. energy: -0.177 local terms energy: -131.963406 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -382.452680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.452680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.768988 (E_RNA) where: Base-Base interactions energy: -272.807 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.254 local terms energy: -109.708240 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -387.400307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.400307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.668067 (E_RNA) where: Base-Base interactions energy: -271.775 where: short stacking energy: -102.837 Base-Backbone interact. energy: -0.294 local terms energy: -115.599389 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -506.591872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.755900 (E_RNA) where: Base-Base interactions energy: -342.847 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.900 local terms energy: -163.009553 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -502.686546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.686546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.177876 (E_RNA) where: Base-Base interactions energy: -354.539 where: short stacking energy: -146.380 Base-Backbone interact. energy: -1.375 local terms energy: -147.263662 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -480.700781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.700781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019687 (E_RNA) where: Base-Base interactions energy: -333.051 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.653 local terms energy: -147.315074 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -476.798285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.798285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.310652 (E_RNA) where: Base-Base interactions energy: -330.215 where: short stacking energy: -141.504 Base-Backbone interact. energy: 0.371 local terms energy: -147.466467 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -463.414399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.729790 (E_RNA) where: Base-Base interactions energy: -332.223 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.151 local terms energy: -131.356696 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -456.361701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.361701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.717988 (E_RNA) where: Base-Base interactions energy: -316.802 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.397 local terms energy: -139.518637 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -442.826951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.826951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.154779 (E_RNA) where: Base-Base interactions energy: -316.321 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.409 local terms energy: -126.424537 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -401.216584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.216584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.296710 (E_RNA) where: Base-Base interactions energy: -279.437 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.187 local terms energy: -121.672927 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -376.721869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.721869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.919933 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -116.754 Base-Backbone interact. energy: 0.333 local terms energy: -108.045440 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -357.010727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.010727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.545583 (E_RNA) where: Base-Base interactions energy: -250.587 where: short stacking energy: -109.152 Base-Backbone interact. energy: -0.116 local terms energy: -106.842069 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -519.959926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.959926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.000696 (E_RNA) where: Base-Base interactions energy: -357.472 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.585 local terms energy: -161.944221 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -496.924114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.285576 (E_RNA) where: Base-Base interactions energy: -339.402 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.405 local terms energy: -157.477973 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -494.941277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.101213 (E_RNA) where: Base-Base interactions energy: -336.548 where: short stacking energy: -141.104 Base-Backbone interact. energy: -0.043 local terms energy: -158.510466 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -466.887859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.887859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.207522 (E_RNA) where: Base-Base interactions energy: -333.094 where: short stacking energy: -122.375 Base-Backbone interact. energy: 0.728 local terms energy: -134.841016 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -467.595677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.595677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.316850 (E_RNA) where: Base-Base interactions energy: -327.213 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.233 local terms energy: -140.871198 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -451.931085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.931085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.063394 (E_RNA) where: Base-Base interactions energy: -325.748 where: short stacking energy: -128.788 Base-Backbone interact. energy: -0.312 local terms energy: -127.003781 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 1.132 (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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -425.488727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.067262 (E_RNA) where: Base-Base interactions energy: -291.703 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.892 local terms energy: -133.471905 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -434.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.021281 (E_RNA) where: Base-Base interactions energy: -311.516 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.149 local terms energy: -123.356172 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -403.730897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.730897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.034249 (E_RNA) where: Base-Base interactions energy: -270.677 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.031 local terms energy: -133.326413 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -377.355129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.355129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.484268 (E_RNA) where: Base-Base interactions energy: -266.887 where: short stacking energy: -108.574 Base-Backbone interact. energy: -0.557 local terms energy: -110.040475 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -502.295661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.295661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461108 (E_RNA) where: Base-Base interactions energy: -348.075 where: short stacking energy: -153.867 Base-Backbone interact. energy: -1.188 local terms energy: -153.198069 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -492.545644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.545644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.496950 (E_RNA) where: Base-Base interactions energy: -339.724 where: short stacking energy: -148.008 Base-Backbone interact. energy: -1.694 local terms energy: -152.079329 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -485.879914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.879914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.036402 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -149.562 Base-Backbone interact. energy: -0.643 local terms energy: -145.599160 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -466.571966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.844703 (E_RNA) where: Base-Base interactions energy: -315.475 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.760 local terms energy: -150.610010 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -437.290582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.290582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.533226 (E_RNA) where: Base-Base interactions energy: -292.832 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.875 local terms energy: -143.826526 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -447.028616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.028616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.095383 (E_RNA) where: Base-Base interactions energy: -308.758 where: short stacking energy: -137.971 Base-Backbone interact. energy: -1.260 local terms energy: -137.077679 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -443.050147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.050147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.509920 (E_RNA) where: Base-Base interactions energy: -301.051 where: short stacking energy: -137.278 Base-Backbone interact. energy: -2.043 local terms energy: -140.415689 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -451.186990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.186990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.677069 (E_RNA) where: Base-Base interactions energy: -322.431 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.233 local terms energy: -129.012250 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -381.597919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.597919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.957475 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -109.200 Base-Backbone interact. energy: -1.195 local terms energy: -118.106030 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -377.874281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.874281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.845837 (E_RNA) where: Base-Base interactions energy: -260.365 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.969 local terms energy: -117.511660 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.972 (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: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -510.009458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.009458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.311403 (E_RNA) where: Base-Base interactions energy: -344.303 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.508 local terms energy: -165.500951 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -487.063204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.063204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.096741 (E_RNA) where: Base-Base interactions energy: -332.598 where: short stacking energy: -144.443 Base-Backbone interact. energy: -0.066 local terms energy: -154.432729 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -495.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.405303 (E_RNA) where: Base-Base interactions energy: -340.441 where: short stacking energy: -146.296 Base-Backbone interact. energy: 0.569 local terms energy: -155.533276 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -477.587974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.587974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071031 (E_RNA) where: Base-Base interactions energy: -316.943 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.172 local terms energy: -160.955269 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -40.604 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -457.331697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.331697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.911458 (E_RNA) where: Base-Base interactions energy: -314.140 where: short stacking energy: -144.657 Base-Backbone interact. energy: -0.727 local terms energy: -143.044050 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -41.689 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -440.245024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.245024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.783491 (E_RNA) where: Base-Base interactions energy: -304.834 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.281 local terms energy: -135.668437 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -446.092087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.092087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003181 (E_RNA) where: Base-Base interactions energy: -311.497 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.138 local terms energy: -135.368781 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -422.532765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.532765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.643268 (E_RNA) where: Base-Base interactions energy: -290.480 where: short stacking energy: -124.289 Base-Backbone interact. energy: -1.166 local terms energy: -130.997324 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -383.450248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.450248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.890855 (E_RNA) where: Base-Base interactions energy: -259.176 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.638 local terms energy: -124.076271 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -372.647960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.647960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941094 (E_RNA) where: Base-Base interactions energy: -244.183 where: short stacking energy: -105.439 Base-Backbone interact. energy: 1.786 local terms energy: -130.543752 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -514.455351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.550309 (E_RNA) where: Base-Base interactions energy: -353.410 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.513 local terms energy: -160.628190 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -497.713143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.713143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.788914 (E_RNA) where: Base-Base interactions energy: -339.654 where: short stacking energy: -151.807 Base-Backbone interact. energy: -1.965 local terms energy: -156.170325 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -486.112231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.112231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.268309 (E_RNA) where: Base-Base interactions energy: -339.451 where: short stacking energy: -157.913 Base-Backbone interact. energy: -1.050 local terms energy: -145.767188 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -471.033037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.033037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.509100 (E_RNA) where: Base-Base interactions energy: -330.113 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.464 local terms energy: -140.931899 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -446.291333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.291333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689012 (E_RNA) where: Base-Base interactions energy: -308.643 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.508 local terms energy: -137.537427 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -454.220476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.220476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.846159 (E_RNA) where: Base-Base interactions energy: -323.837 where: short stacking energy: -134.525 Base-Backbone interact. energy: -0.061 local terms energy: -130.948440 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.626 (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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -444.923887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.923887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.599981 (E_RNA) where: Base-Base interactions energy: -312.921 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.669 local terms energy: -132.009694 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -419.693022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.693022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.029319 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -108.179 Base-Backbone interact. energy: 0.029 local terms energy: -139.029199 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -378.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.586356 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -110.075 Base-Backbone interact. energy: -0.364 local terms energy: -115.585990 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -369.543099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.543099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.843786 (E_RNA) where: Base-Base interactions energy: -265.991 where: short stacking energy: -120.132 Base-Backbone interact. energy: -0.101 local terms energy: -103.751330 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -508.218091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314158 (E_RNA) where: Base-Base interactions energy: -352.567 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.936 local terms energy: -154.810742 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -489.359110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.449799 (E_RNA) where: Base-Base interactions energy: -333.944 where: short stacking energy: -147.984 Base-Backbone interact. energy: 0.152 local terms energy: -155.658198 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -492.968370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.968370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.456503 (E_RNA) where: Base-Base interactions energy: -341.297 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.402 local terms energy: -151.756965 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -482.378413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429065 (E_RNA) where: Base-Base interactions energy: -335.204 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.284 local terms energy: -146.940788 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -459.092981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.092981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.248349 (E_RNA) where: Base-Base interactions energy: -305.372 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.050 local terms energy: -153.827170 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -436.827014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.827014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.967804 (E_RNA) where: Base-Base interactions energy: -315.390 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.378 local terms energy: -121.200216 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -399.119723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.119723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.419400 (E_RNA) where: Base-Base interactions energy: -270.003 where: short stacking energy: -108.482 Base-Backbone interact. energy: -0.593 local terms energy: -128.823126 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -433.466503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.466503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.137185 (E_RNA) where: Base-Base interactions energy: -301.287 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.062 local terms energy: -132.788382 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -41.813 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -389.018311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.018311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797399 (E_RNA) where: Base-Base interactions energy: -272.750 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.488 local terms energy: -116.558629 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -355.021007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.021007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.692338 (E_RNA) where: Base-Base interactions energy: -251.811 where: short stacking energy: -106.549 Base-Backbone interact. energy: 0.240 local terms energy: -104.121992 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -495.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.059575 (E_RNA) where: Base-Base interactions energy: -343.659 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.390 local terms energy: -152.010409 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -41.822 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -489.593834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.644461 (E_RNA) where: Base-Base interactions energy: -330.572 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.300 local terms energy: -158.772840 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -470.432271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.432271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.496511 (E_RNA) where: Base-Base interactions energy: -320.946 where: short stacking energy: -139.548 Base-Backbone interact. energy: -1.828 local terms energy: -147.722419 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -481.366265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.366265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.862359 (E_RNA) where: Base-Base interactions energy: -326.528 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.075 local terms energy: -155.259031 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -460.288359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.288359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.718930 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -135.468 Base-Backbone interact. energy: -0.895 local terms energy: -142.654436 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -437.187384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.187384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.312006 (E_RNA) where: Base-Base interactions energy: -306.841 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.511 local terms energy: -129.959541 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -409.077461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.077461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.348190 (E_RNA) where: Base-Base interactions energy: -285.925 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.226 local terms energy: -123.197684 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -380.185229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.185229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.711952 (E_RNA) where: Base-Base interactions energy: -254.250 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.352 local terms energy: -126.110080 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -417.358648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.358648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.145265 (E_RNA) where: Base-Base interactions energy: -309.468 where: short stacking energy: -128.455 Base-Backbone interact. energy: -0.569 local terms energy: -108.108824 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -360.184874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.184874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.505201 (E_RNA) where: Base-Base interactions energy: -268.555 where: short stacking energy: -110.417 Base-Backbone interact. energy: 0.010 local terms energy: -91.960190 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -510.590756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.908370 (E_RNA) where: Base-Base interactions energy: -365.498 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.275 local terms energy: -145.135587 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -485.982555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.361152 (E_RNA) where: Base-Base interactions energy: -336.024 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.455 local terms energy: -149.882197 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -485.216519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.216519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.686431 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.090 local terms energy: -146.323398 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -473.663101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.663101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.239574 (E_RNA) where: Base-Base interactions energy: -335.008 where: short stacking energy: -136.988 Base-Backbone interact. energy: -1.308 local terms energy: -137.923223 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -458.909422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.225667 (E_RNA) where: Base-Base interactions energy: -317.401 where: short stacking energy: -134.739 Base-Backbone interact. energy: 2.106 local terms energy: -143.930542 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -427.714343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.714343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.281565 (E_RNA) where: Base-Base interactions energy: -292.975 where: short stacking energy: -122.782 Base-Backbone interact. energy: -0.629 local terms energy: -134.676780 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -449.965390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.965390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.483945 (E_RNA) where: Base-Base interactions energy: -321.822 where: short stacking energy: -140.571 Base-Backbone interact. energy: -0.536 local terms energy: -128.125503 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -389.247332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.247332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.436772 (E_RNA) where: Base-Base interactions energy: -267.877 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.847 local terms energy: -120.712979 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -387.683066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.683066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.320514 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.623 local terms energy: -123.589676 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -376.873562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.873562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.497426 (E_RNA) where: Base-Base interactions energy: -254.203 where: short stacking energy: -99.714 Base-Backbone interact. energy: -0.270 local terms energy: -123.025288 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -508.414083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.414083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.538514 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -151.278 Base-Backbone interact. energy: 1.476 local terms energy: -157.446748 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -495.147215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.330237 (E_RNA) where: Base-Base interactions energy: -342.439 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.523 local terms energy: -152.367740 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -488.420824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.420824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.453638 (E_RNA) where: Base-Base interactions energy: -337.054 where: short stacking energy: -150.199 Base-Backbone interact. energy: -1.543 local terms energy: -149.856358 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.033 (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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -453.652725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.652725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.110825 (E_RNA) where: Base-Base interactions energy: -310.848 where: short stacking energy: -130.553 Base-Backbone interact. energy: -0.110 local terms energy: -143.152794 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -452.984056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021554 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.259 local terms energy: -135.603878 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -437.624070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.624070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.918693 (E_RNA) where: Base-Base interactions energy: -307.957 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.677 local terms energy: -129.285160 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -429.715840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.715840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.123294 (E_RNA) where: Base-Base interactions energy: -293.357 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.134 local terms energy: -136.631773 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -385.792491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.792491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.262868 (E_RNA) where: Base-Base interactions energy: -257.613 where: short stacking energy: -109.240 Base-Backbone interact. energy: 0.229 local terms energy: -128.879594 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -385.504237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.629755 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.006 local terms energy: -134.033259 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -375.616309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.616309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.201465 (E_RNA) where: Base-Base interactions energy: -269.645 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.286 local terms energy: -106.270708 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -509.526626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.770385 (E_RNA) where: Base-Base interactions energy: -351.758 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.440 local terms energy: -157.573047 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -496.684425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.684425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.510774 (E_RNA) where: Base-Base interactions energy: -342.767 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.355 local terms energy: -154.389264 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -480.807517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.807517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.877827 (E_RNA) where: Base-Base interactions energy: -327.061 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.116 local terms energy: -153.701508 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -470.331775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.331775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.463582 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.888 local terms energy: -152.709444 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -416.289992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.289992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.580883 (E_RNA) where: Base-Base interactions energy: -304.147 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.117 local terms energy: -112.316566 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -409.125116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.125116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.349945 (E_RNA) where: Base-Base interactions energy: -275.545 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.583 local terms energy: -133.221282 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -387.320356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.320356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.641642 (E_RNA) where: Base-Base interactions energy: -267.948 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.427 local terms energy: -119.267162 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -374.476548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.476548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.968070 (E_RNA) where: Base-Base interactions energy: -259.627 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.361 local terms energy: -114.980324 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -370.000349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.000349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.753724 (E_RNA) where: Base-Base interactions energy: -253.463 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.690 local terms energy: -116.600883 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -356.192609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.192609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.405119 (E_RNA) where: Base-Base interactions energy: -244.159 where: short stacking energy: -103.797 Base-Backbone interact. energy: -0.964 local terms energy: -111.281479 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -510.939122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.939122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.163237 (E_RNA) where: Base-Base interactions energy: -352.055 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.007 local terms energy: -159.101863 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -495.354572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.354572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.435802 (E_RNA) where: Base-Base interactions energy: -344.642 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.670 local terms energy: -150.123912 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -479.970559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.970559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467381 (E_RNA) where: Base-Base interactions energy: -342.111 where: short stacking energy: -139.423 Base-Backbone interact. energy: -0.932 local terms energy: -137.424687 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -461.434606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.434606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.583538 (E_RNA) where: Base-Base interactions energy: -319.205 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.383 local terms energy: -141.995166 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -462.390590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.722818 (E_RNA) where: Base-Base interactions energy: -316.388 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.512 local terms energy: -146.822850 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -406.114889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.114889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.474805 (E_RNA) where: Base-Base interactions energy: -273.987 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.329 local terms energy: -132.159272 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -418.755020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.755020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.893355 (E_RNA) where: Base-Base interactions energy: -295.469 where: short stacking energy: -125.769 Base-Backbone interact. energy: -0.033 local terms energy: -123.391942 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -394.160285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.160285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.439865 (E_RNA) where: Base-Base interactions energy: -271.567 where: short stacking energy: -115.301 Base-Backbone interact. energy: 0.009 local terms energy: -122.881908 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -383.146973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.146973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.538389 (E_RNA) where: Base-Base interactions energy: -280.057 where: short stacking energy: -109.806 Base-Backbone interact. energy: -1.316 local terms energy: -102.165234 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -381.645999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.645999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.767896 (E_RNA) where: Base-Base interactions energy: -272.489 where: short stacking energy: -108.612 Base-Backbone interact. energy: -0.599 local terms energy: -108.680058 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -508.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.084508 (E_RNA) where: Base-Base interactions energy: -348.885 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.036 local terms energy: -160.163492 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -507.048968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.048968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.193184 (E_RNA) where: Base-Base interactions energy: -348.757 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.971 local terms energy: -157.465522 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -496.550643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.550643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661228 (E_RNA) where: Base-Base interactions energy: -349.517 where: short stacking energy: -157.522 Base-Backbone interact. energy: 0.738 local terms energy: -147.881869 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -464.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.186412 (E_RNA) where: Base-Base interactions energy: -329.324 where: short stacking energy: -141.514 Base-Backbone interact. energy: 0.023 local terms energy: -134.885837 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -434.594583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.594583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.956682 (E_RNA) where: Base-Base interactions energy: -286.333 where: short stacking energy: -131.586 Base-Backbone interact. energy: -1.042 local terms energy: -147.581226 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -446.809046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.809046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.031482 (E_RNA) where: Base-Base interactions energy: -315.158 where: short stacking energy: -145.064 Base-Backbone interact. energy: 0.812 local terms energy: -132.685306 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -420.516823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.516823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.824757 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.729 local terms energy: -132.208574 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 1.308 (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: 84 Temperature: 1.250000 Total energy: -408.529474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.529474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.721514 (E_RNA) where: Base-Base interactions energy: -270.730 where: short stacking energy: -116.499 Base-Backbone interact. energy: -0.134 local terms energy: -137.857261 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -384.717604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.116772 (E_RNA) where: Base-Base interactions energy: -274.389 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.492 local terms energy: -110.235964 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -28.886 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -388.639776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.639776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.100672 (E_RNA) where: Base-Base interactions energy: -276.289 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.808 local terms energy: -112.004368 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -489.620795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.620795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.756189 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.636 local terms energy: -155.963015 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -513.278513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.278513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434046 (E_RNA) where: Base-Base interactions energy: -352.977 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.166 local terms energy: -160.291091 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -497.554714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.554714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.777681 (E_RNA) where: Base-Base interactions energy: -340.626 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.003 local terms energy: -157.148786 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -455.416796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.416796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.603637 (E_RNA) where: Base-Base interactions energy: -318.637 where: short stacking energy: -139.208 Base-Backbone interact. energy: 1.109 local terms energy: -138.076014 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -444.124226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.124226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.288463 (E_RNA) where: Base-Base interactions energy: -312.060 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.670 local terms energy: -131.558510 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -407.768836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.768836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.945163 (E_RNA) where: Base-Base interactions energy: -268.645 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.775 local terms energy: -138.524703 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -424.329045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.329045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.592339 (E_RNA) where: Base-Base interactions energy: -288.032 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.130 local terms energy: -136.430144 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -397.969349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.969349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.685383 (E_RNA) where: Base-Base interactions energy: -266.554 where: short stacking energy: -110.374 Base-Backbone interact. energy: -0.655 local terms energy: -131.476594 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -373.704473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.528715 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -108.069 Base-Backbone interact. energy: -0.571 local terms energy: -106.820437 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -387.433858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.433858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.571289 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -113.692 Base-Backbone interact. energy: -0.362 local terms energy: -120.525350 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -494.453804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.453804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.937487 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.382 local terms energy: -157.288727 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -495.137335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.137335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.391590 (E_RNA) where: Base-Base interactions energy: -340.534 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.940 local terms energy: -153.918162 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -476.601933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.601933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.912455 (E_RNA) where: Base-Base interactions energy: -334.435 where: short stacking energy: -143.784 Base-Backbone interact. energy: -1.804 local terms energy: -140.673069 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -476.716139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.494031 (E_RNA) where: Base-Base interactions energy: -332.152 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.013 local terms energy: -145.328411 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -462.424217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.424217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.568302 (E_RNA) where: Base-Base interactions energy: -319.269 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.664 local terms energy: -142.634866 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -436.910175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.910175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.046539 (E_RNA) where: Base-Base interactions energy: -296.506 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.448 local terms energy: -140.092409 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -404.680746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.680746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.168026 (E_RNA) where: Base-Base interactions energy: -273.859 where: short stacking energy: -114.580 Base-Backbone interact. energy: -0.427 local terms energy: -130.882563 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -407.357591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.357591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.591831 (E_RNA) where: Base-Base interactions energy: -292.860 where: short stacking energy: -115.084 Base-Backbone interact. energy: -1.375 local terms energy: -113.356481 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -397.082676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.082676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.242698 (E_RNA) where: Base-Base interactions energy: -270.559 where: short stacking energy: -105.309 Base-Backbone interact. energy: -1.012 local terms energy: -125.671117 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -381.705130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.705130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.494495 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -114.417 Base-Backbone interact. energy: -0.065 local terms energy: -120.721263 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -505.947173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.947173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343720 (E_RNA) where: Base-Base interactions energy: -356.176 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.078 local terms energy: -150.089028 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -493.650601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.650601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.988456 (E_RNA) where: Base-Base interactions energy: -338.506 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.007 local terms energy: -155.475709 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -450.261187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.261187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.590581 (E_RNA) where: Base-Base interactions energy: -314.091 where: short stacking energy: -134.039 Base-Backbone interact. energy: -0.248 local terms energy: -136.251275 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -467.255004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.255004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325108 (E_RNA) where: Base-Base interactions energy: -324.560 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.189 local terms energy: -143.576573 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -457.535888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.535888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.795217 (E_RNA) where: Base-Base interactions energy: -314.677 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.004 local terms energy: -143.113805 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -432.940333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.940333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.250362 (E_RNA) where: Base-Base interactions energy: -294.277 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.213 local terms energy: -138.760628 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -420.316436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.316436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.572854 (E_RNA) where: Base-Base interactions energy: -300.218 where: short stacking energy: -126.300 Base-Backbone interact. energy: -0.420 local terms energy: -119.935515 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -413.902080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.902080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.101528 (E_RNA) where: Base-Base interactions energy: -292.671 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.445 local terms energy: -120.985345 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -379.081715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.081715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693529 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -106.776 Base-Backbone interact. energy: -0.400 local terms energy: -126.593347 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -388.515498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.515498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.923161 (E_RNA) where: Base-Base interactions energy: -278.073 where: short stacking energy: -108.148 Base-Backbone interact. energy: -1.206 local terms energy: -109.644122 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -497.201914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.201914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.279917 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.242 local terms energy: -149.025843 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -494.188303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.188303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.367772 (E_RNA) where: Base-Base interactions energy: -341.146 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.212 local terms energy: -153.009881 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -492.685269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.685269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.948856 (E_RNA) where: Base-Base interactions energy: -353.202 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.413 local terms energy: -139.333927 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -468.633642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.633642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.059639 (E_RNA) where: Base-Base interactions energy: -324.870 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.731 local terms energy: -143.458249 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -469.210734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.210734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.526882 (E_RNA) where: Base-Base interactions energy: -325.873 where: short stacking energy: -135.530 Base-Backbone interact. energy: -1.578 local terms energy: -142.076589 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -418.588280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.588280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.145452 (E_RNA) where: Base-Base interactions energy: -289.294 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.875 local terms energy: -128.976750 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -416.565509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.565509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.777346 (E_RNA) where: Base-Base interactions energy: -279.449 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.424 local terms energy: -136.904624 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -418.470081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.470081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.731940 (E_RNA) where: Base-Base interactions energy: -289.657 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.215 local terms energy: -128.859482 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -389.114842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.114842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032703 (E_RNA) where: Base-Base interactions energy: -264.791 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.267 local terms energy: -124.974576 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -34.194 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -371.748646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.748646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686876 (E_RNA) where: Base-Base interactions energy: -258.730 where: short stacking energy: -111.636 Base-Backbone interact. energy: 0.283 local terms energy: -114.239662 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -21.923 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -501.441574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.905427 (E_RNA) where: Base-Base interactions energy: -341.243 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.842 local terms energy: -159.819936 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -491.668580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.668580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728873 (E_RNA) where: Base-Base interactions energy: -342.244 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.249 local terms energy: -149.235819 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -492.444933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.444933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560118 (E_RNA) where: Base-Base interactions energy: -347.441 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.694 local terms energy: -144.425114 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -455.080690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.080690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.594826 (E_RNA) where: Base-Base interactions energy: -325.400 where: short stacking energy: -143.227 Base-Backbone interact. energy: 0.095 local terms energy: -130.289565 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -464.874821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.874821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.303447 (E_RNA) where: Base-Base interactions energy: -325.256 where: short stacking energy: -132.498 Base-Backbone interact. energy: -0.561 local terms energy: -139.486172 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -430.366951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.366951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.397182 (E_RNA) where: Base-Base interactions energy: -302.148 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.138 local terms energy: -128.111442 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -411.481691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.481691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.589551 (E_RNA) where: Base-Base interactions energy: -287.412 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.076 local terms energy: -124.100832 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -403.591366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.591366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.771382 (E_RNA) where: Base-Base interactions energy: -283.808 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.416 local terms energy: -119.548169 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -409.767399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.767399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.068836 (E_RNA) where: Base-Base interactions energy: -301.143 where: short stacking energy: -120.924 Base-Backbone interact. energy: 0.406 local terms energy: -109.332465 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -377.328266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.328266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.499427 (E_RNA) where: Base-Base interactions energy: -271.251 where: short stacking energy: -116.867 Base-Backbone interact. energy: 0.895 local terms energy: -107.143290 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -482.832622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.832622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.020569 (E_RNA) where: Base-Base interactions energy: -336.282 where: short stacking energy: -137.302 Base-Backbone interact. energy: 1.619 local terms energy: -148.358031 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -499.602986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.602986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927952 (E_RNA) where: Base-Base interactions energy: -346.626 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.022 local terms energy: -153.279403 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -497.490947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.490947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.744726 (E_RNA) where: Base-Base interactions energy: -354.050 where: short stacking energy: -145.886 Base-Backbone interact. energy: -0.467 local terms energy: -143.227348 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -440.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.749618 (E_RNA) where: Base-Base interactions energy: -310.173 where: short stacking energy: -119.511 Base-Backbone interact. energy: -1.363 local terms energy: -129.213677 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -488.325632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.325632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.530929 (E_RNA) where: Base-Base interactions energy: -342.257 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.621 local terms energy: -145.652488 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -418.301322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.301322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.539888 (E_RNA) where: Base-Base interactions energy: -297.677 where: short stacking energy: -132.455 Base-Backbone interact. energy: -0.078 local terms energy: -120.784121 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -436.907623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.907623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.936556 (E_RNA) where: Base-Base interactions energy: -303.908 where: short stacking energy: -131.100 Base-Backbone interact. energy: -1.339 local terms energy: -131.688677 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -400.193311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.193311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.307202 (E_RNA) where: Base-Base interactions energy: -287.411 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.724 local terms energy: -112.172432 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -398.492464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.492464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.031425 (E_RNA) where: Base-Base interactions energy: -278.288 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.262 local terms energy: -120.480846 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -379.870000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.870000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.125918 (E_RNA) where: Base-Base interactions energy: -258.436 where: short stacking energy: -120.499 Base-Backbone interact. energy: -1.097 local terms energy: -120.592651 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -501.248964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.248964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.574004 (E_RNA) where: Base-Base interactions energy: -347.128 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.089 local terms energy: -154.356774 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -505.697701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.697701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046543 (E_RNA) where: Base-Base interactions energy: -353.352 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.323 local terms energy: -152.371606 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -488.040523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.040523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.042288 (E_RNA) where: Base-Base interactions energy: -337.900 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.105 local terms energy: -150.037858 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -479.350673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.350673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.494353 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.047 local terms energy: -149.310029 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -446.241135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.241135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.383623 (E_RNA) where: Base-Base interactions energy: -309.898 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.259 local terms energy: -136.227397 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -444.221207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.798170 (E_RNA) where: Base-Base interactions energy: -322.636 where: short stacking energy: -127.127 Base-Backbone interact. energy: -0.785 local terms energy: -121.377699 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -420.346541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.346541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.578020 (E_RNA) where: Base-Base interactions energy: -280.428 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.324 local terms energy: -139.826824 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -389.938123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.938123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.114098 (E_RNA) where: Base-Base interactions energy: -264.269 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.047 local terms energy: -125.798356 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -388.470783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.470783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.899872 (E_RNA) where: Base-Base interactions energy: -268.472 where: short stacking energy: -110.849 Base-Backbone interact. energy: -0.108 local terms energy: -120.319604 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -370.579281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.579281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621640 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.777 local terms energy: -103.463888 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -505.735207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.735207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.211504 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.054 local terms energy: -148.508448 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -481.346498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.346498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.346498 (E_RNA) where: Base-Base interactions energy: -337.491 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.233 local terms energy: -143.622702 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -492.930219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.930219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.207864 (E_RNA) where: Base-Base interactions energy: -342.238 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.043 local terms energy: -150.927684 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -466.007007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.007007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832574 (E_RNA) where: Base-Base interactions energy: -331.399 where: short stacking energy: -134.880 Base-Backbone interact. energy: -1.290 local terms energy: -134.144055 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -466.400493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.400493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.594503 (E_RNA) where: Base-Base interactions energy: -328.025 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.405 local terms energy: -138.163706 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -433.439198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.439198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.573801 (E_RNA) where: Base-Base interactions energy: -310.020 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.646 local terms energy: -122.908314 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -440.046182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.046182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.211758 (E_RNA) where: Base-Base interactions energy: -304.396 where: short stacking energy: -130.496 Base-Backbone interact. energy: -0.071 local terms energy: -135.744387 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -420.019770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.357181 (E_RNA) where: Base-Base interactions energy: -288.295 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.709 local terms energy: -131.353408 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -371.664505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.664505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.746372 (E_RNA) where: Base-Base interactions energy: -274.830 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.823 local terms energy: -96.092604 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -375.036062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.036062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139293 (E_RNA) where: Base-Base interactions energy: -253.952 where: short stacking energy: -109.812 Base-Backbone interact. energy: -1.142 local terms energy: -120.045845 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -508.561194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.561194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.783613 (E_RNA) where: Base-Base interactions energy: -350.180 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.932 local terms energy: -157.670941 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -504.269298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.269298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.599354 (E_RNA) where: Base-Base interactions energy: -345.201 where: short stacking energy: -147.964 Base-Backbone interact. energy: -1.017 local terms energy: -158.381359 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -468.311073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.311073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.501569 (E_RNA) where: Base-Base interactions energy: -323.031 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.766 local terms energy: -144.704440 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -458.909311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.074918 (E_RNA) where: Base-Base interactions energy: -313.630 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.335 local terms energy: -145.109305 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -461.792386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.792386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.133643 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.135 local terms energy: -142.704654 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -441.135595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.135595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.908008 (E_RNA) where: Base-Base interactions energy: -309.732 where: short stacking energy: -135.432 Base-Backbone interact. energy: -0.264 local terms energy: -131.911798 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -427.013573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.253524 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -130.575 Base-Backbone interact. energy: -1.226 local terms energy: -134.402063 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -428.636421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.636421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.958066 (E_RNA) where: Base-Base interactions energy: -302.968 where: short stacking energy: -137.931 Base-Backbone interact. energy: -0.266 local terms energy: -125.724881 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -385.944101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.455957 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -111.168 Base-Backbone interact. energy: 2.519 local terms energy: -125.832820 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -381.911143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.911143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.072793 (E_RNA) where: Base-Base interactions energy: -265.025 where: short stacking energy: -111.866 Base-Backbone interact. energy: -1.053 local terms energy: -115.994774 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -497.382274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.382274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.519985 (E_RNA) where: Base-Base interactions energy: -343.100 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.142 local terms energy: -154.277906 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -497.345587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.345587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.541541 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.873 local terms energy: -151.330100 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -471.341806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.341806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.890714 (E_RNA) where: Base-Base interactions energy: -320.152 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.886 local terms energy: -150.852881 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -466.910640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.910640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.904201 (E_RNA) where: Base-Base interactions energy: -331.925 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.522 local terms energy: -135.456314 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -39.680 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -461.402719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.402719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.552347 (E_RNA) where: Base-Base interactions energy: -315.024 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.119 local terms energy: -146.408987 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -434.740957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.740957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.873233 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.007 local terms energy: -131.001928 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -449.864029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.864029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423926 (E_RNA) where: Base-Base interactions energy: -307.239 where: short stacking energy: -133.721 Base-Backbone interact. energy: 2.382 local terms energy: -145.566769 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -425.973461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.973461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.517789 (E_RNA) where: Base-Base interactions energy: -300.789 where: short stacking energy: -126.182 Base-Backbone interact. energy: 1.084 local terms energy: -126.812981 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -32.931 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -387.413150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.413150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.099797 (E_RNA) where: Base-Base interactions energy: -276.348 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.395 local terms energy: -111.356261 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -380.259825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.259825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.384943 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -113.860 Base-Backbone interact. energy: -1.221 local terms energy: -114.833648 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -504.587577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.587577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.937273 (E_RNA) where: Base-Base interactions energy: -339.250 where: short stacking energy: -155.258 Base-Backbone interact. energy: -1.461 local terms energy: -164.226038 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -484.048344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.048344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.526310 (E_RNA) where: Base-Base interactions energy: -328.656 where: short stacking energy: -145.735 Base-Backbone interact. energy: 0.396 local terms energy: -156.267065 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -496.786633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.786633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.839317 (E_RNA) where: Base-Base interactions energy: -337.227 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.067 local terms energy: -159.545265 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -470.357936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.357936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.006183 (E_RNA) where: Base-Base interactions energy: -323.502 where: short stacking energy: -141.243 Base-Backbone interact. energy: -1.053 local terms energy: -146.450896 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -463.753851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.753851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.759569 (E_RNA) where: Base-Base interactions energy: -320.332 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.715 local terms energy: -142.712429 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -424.856840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.856840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.414005 (E_RNA) where: Base-Base interactions energy: -288.935 where: short stacking energy: -133.056 Base-Backbone interact. energy: -1.311 local terms energy: -135.167665 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -437.301949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.301949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.583189 (E_RNA) where: Base-Base interactions energy: -300.471 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.245 local terms energy: -136.867320 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -405.232595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.232595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.336202 (E_RNA) where: Base-Base interactions energy: -288.779 where: short stacking energy: -116.702 Base-Backbone interact. energy: 1.047 local terms energy: -117.604624 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -403.055636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.055636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.347359 (E_RNA) where: Base-Base interactions energy: -278.990 where: short stacking energy: -116.908 Base-Backbone interact. energy: 0.545 local terms energy: -124.902066 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -367.464288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.464288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.766248 (E_RNA) where: Base-Base interactions energy: -255.844 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.603 local terms energy: -111.319920 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -512.741251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.741251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.146711 (E_RNA) where: Base-Base interactions energy: -355.132 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.313 local terms energy: -157.701936 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -507.157670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.157670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.750677 (E_RNA) where: Base-Base interactions energy: -349.941 where: short stacking energy: -157.218 Base-Backbone interact. energy: -1.563 local terms energy: -156.247072 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -493.159048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.159048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.202389 (E_RNA) where: Base-Base interactions energy: -346.061 where: short stacking energy: -157.323 Base-Backbone interact. energy: -1.807 local terms energy: -145.334337 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -484.056346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.056346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.744759 (E_RNA) where: Base-Base interactions energy: -342.091 where: short stacking energy: -136.199 Base-Backbone interact. energy: -0.318 local terms energy: -142.335986 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -461.973780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.973780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.198627 (E_RNA) where: Base-Base interactions energy: -321.847 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.820 local terms energy: -139.531562 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -401.006284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.006284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.562548 (E_RNA) where: Base-Base interactions energy: -281.635 where: short stacking energy: -118.008 Base-Backbone interact. energy: -1.184 local terms energy: -118.743619 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -405.375936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.757879 (E_RNA) where: Base-Base interactions energy: -279.829 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.570 local terms energy: -125.358523 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -419.721940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.721940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.302080 (E_RNA) where: Base-Base interactions energy: -286.370 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.105 local terms energy: -133.827613 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -403.169197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.169197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.448764 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.103 local terms energy: -132.442457 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -369.833995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.833995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.551507 (E_RNA) where: Base-Base interactions energy: -259.901 where: short stacking energy: -109.589 Base-Backbone interact. energy: -0.674 local terms energy: -109.976467 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -508.122632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.122632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.466285 (E_RNA) where: Base-Base interactions energy: -351.857 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.537 local terms energy: -156.072689 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -487.555062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.706889 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -146.140 Base-Backbone interact. energy: -0.554 local terms energy: -154.436055 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -483.450439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.450439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.500777 (E_RNA) where: Base-Base interactions energy: -334.215 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.648 local terms energy: -148.637794 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -489.493359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.493359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.893865 (E_RNA) where: Base-Base interactions energy: -334.147 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.401 local terms energy: -155.345912 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -460.921633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.921633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.027172 (E_RNA) where: Base-Base interactions energy: -324.377 where: short stacking energy: -137.180 Base-Backbone interact. energy: 1.829 local terms energy: -138.479848 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -405.252772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.252772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.432307 (E_RNA) where: Base-Base interactions energy: -284.084 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.732 local terms energy: -120.616010 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -395.782821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.782821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165578 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.022 local terms energy: -128.577366 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -434.223169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.223169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.727775 (E_RNA) where: Base-Base interactions energy: -301.501 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.026 local terms energy: -133.201394 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -427.914014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.914014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.394348 (E_RNA) where: Base-Base interactions energy: -297.777 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.530 local terms energy: -130.087493 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -370.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.651985 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -104.047 Base-Backbone interact. energy: -0.715 local terms energy: -115.561359 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -512.846768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.846768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.178604 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.362 local terms energy: -163.154756 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -490.551066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.551066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.084583 (E_RNA) where: Base-Base interactions energy: -344.650 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.369 local terms energy: -146.065774 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -507.971615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.971615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.342961 (E_RNA) where: Base-Base interactions energy: -352.918 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.442 local terms energy: -154.982375 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -466.640859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.115596 (E_RNA) where: Base-Base interactions energy: -331.795 where: short stacking energy: -133.621 Base-Backbone interact. energy: -0.703 local terms energy: -134.617747 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -466.678626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.678626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.166122 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.104 local terms energy: -134.173759 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -412.674873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.674873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.141339 (E_RNA) where: Base-Base interactions energy: -285.860 where: short stacking energy: -116.505 Base-Backbone interact. energy: -1.360 local terms energy: -125.921298 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -381.141316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.141316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.113258 (E_RNA) where: Base-Base interactions energy: -268.985 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.242 local terms energy: -112.885714 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -406.813997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.813997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.850283 (E_RNA) where: Base-Base interactions energy: -272.828 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.310 local terms energy: -133.711332 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -375.620449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.620449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.109549 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -104.376 Base-Backbone interact. energy: -0.579 local terms energy: -115.519716 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -381.815353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.815353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.794379 (E_RNA) where: Base-Base interactions energy: -267.449 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.060 local terms energy: -115.285141 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -518.859970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.859970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.243816 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.514 local terms energy: -157.101566 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -511.410339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.931932 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -155.827 Base-Backbone interact. energy: -1.683 local terms energy: -155.004930 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -506.784707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.784707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087594 (E_RNA) where: Base-Base interactions energy: -343.017 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.500 local terms energy: -163.570444 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -45.351 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -486.431558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.431558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.630349 (E_RNA) where: Base-Base interactions energy: -335.967 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.561 local terms energy: -150.102339 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -464.176661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.176661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.429868 (E_RNA) where: Base-Base interactions energy: -311.338 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.801 local terms energy: -152.290936 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -416.049968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.049968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.694021 (E_RNA) where: Base-Base interactions energy: -287.329 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.800 local terms energy: -128.564951 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -418.490569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.490569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.800495 (E_RNA) where: Base-Base interactions energy: -291.925 where: short stacking energy: -119.460 Base-Backbone interact. energy: -0.933 local terms energy: -125.942991 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -377.089919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.089919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272321 (E_RNA) where: Base-Base interactions energy: -252.475 where: short stacking energy: -104.980 Base-Backbone interact. energy: -0.786 local terms energy: -125.010961 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -393.308286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.308286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.422848 (E_RNA) where: Base-Base interactions energy: -273.168 where: short stacking energy: -118.202 Base-Backbone interact. energy: 0.928 local terms energy: -121.183444 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -372.735547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.735547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.193726 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -97.732 Base-Backbone interact. energy: 1.939 local terms energy: -109.718786 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -515.572503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.731202 (E_RNA) where: Base-Base interactions energy: -354.313 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.828 local terms energy: -160.590412 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -497.741336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.976201 (E_RNA) where: Base-Base interactions energy: -340.009 where: short stacking energy: -153.596 Base-Backbone interact. energy: 0.772 local terms energy: -158.739523 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -489.116430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.116430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537689 (E_RNA) where: Base-Base interactions energy: -333.562 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.016 local terms energy: -155.959677 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -496.512259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.512259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893238 (E_RNA) where: Base-Base interactions energy: -342.024 where: short stacking energy: -158.034 Base-Backbone interact. energy: -1.338 local terms energy: -153.531576 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -469.405558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.405558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527968 (E_RNA) where: Base-Base interactions energy: -318.685 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.133 local terms energy: -150.709507 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -448.961490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.961490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.275538 (E_RNA) where: Base-Base interactions energy: -319.491 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.160 local terms energy: -129.624529 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -403.158479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.158479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.614442 (E_RNA) where: Base-Base interactions energy: -267.921 where: short stacking energy: -112.799 Base-Backbone interact. energy: -0.343 local terms energy: -135.350931 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -386.593735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613830 (E_RNA) where: Base-Base interactions energy: -267.102 where: short stacking energy: -116.132 Base-Backbone interact. energy: -0.107 local terms energy: -119.405353 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -405.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.850667 (E_RNA) where: Base-Base interactions energy: -294.010 where: short stacking energy: -113.317 Base-Backbone interact. energy: 3.318 local terms energy: -115.158975 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -372.678317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.678317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.171423 (E_RNA) where: Base-Base interactions energy: -261.353 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.134 local terms energy: -111.684649 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -509.646324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.646324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.672532 (E_RNA) where: Base-Base interactions energy: -355.872 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.697 local terms energy: -153.103380 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -506.541331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.541331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.925828 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -150.535 Base-Backbone interact. energy: -1.035 local terms energy: -163.660348 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -487.476185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.476185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.856094 (E_RNA) where: Base-Base interactions energy: -329.281 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.284 local terms energy: -158.291241 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -492.029058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.125089 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -155.563 Base-Backbone interact. energy: -1.135 local terms energy: -142.382516 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -461.773553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.773553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.455895 (E_RNA) where: Base-Base interactions energy: -308.113 where: short stacking energy: -127.766 Base-Backbone interact. energy: -1.556 local terms energy: -152.787324 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -449.524052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.839213 (E_RNA) where: Base-Base interactions energy: -326.643 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.990 local terms energy: -123.205621 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -396.939676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.939676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.051478 (E_RNA) where: Base-Base interactions energy: -275.666 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.070 local terms energy: -121.315934 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -432.353946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.353946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.433356 (E_RNA) where: Base-Base interactions energy: -293.552 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.412 local terms energy: -138.470216 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -377.822568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.822568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.066974 (E_RNA) where: Base-Base interactions energy: -267.428 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.439 local terms energy: -110.200090 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -387.226115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.226115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.545473 (E_RNA) where: Base-Base interactions energy: -265.901 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.264 local terms energy: -121.380910 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -517.854747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.854747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.911201 (E_RNA) where: Base-Base interactions energy: -358.531 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.265 local terms energy: -159.115440 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -481.728114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.728114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.337434 (E_RNA) where: Base-Base interactions energy: -333.347 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.615 local terms energy: -148.375164 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -489.258162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.258162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.574988 (E_RNA) where: Base-Base interactions energy: -340.991 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.160 local terms energy: -148.423344 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -478.142906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.142906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.535841 (E_RNA) where: Base-Base interactions energy: -330.655 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.376 local terms energy: -147.505323 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -470.729390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.729390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.102615 (E_RNA) where: Base-Base interactions energy: -332.814 where: short stacking energy: -141.977 Base-Backbone interact. energy: 0.597 local terms energy: -138.885409 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -466.159302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.159302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.483531 (E_RNA) where: Base-Base interactions energy: -316.033 where: short stacking energy: -144.152 Base-Backbone interact. energy: 0.158 local terms energy: -150.608172 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -399.113490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.113490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.821513 (E_RNA) where: Base-Base interactions energy: -271.172 where: short stacking energy: -120.111 Base-Backbone interact. energy: -1.590 local terms energy: -127.059841 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -424.697957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.697957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.869776 (E_RNA) where: Base-Base interactions energy: -297.546 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.037 local terms energy: -127.286090 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -426.808749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.808749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.784659 (E_RNA) where: Base-Base interactions energy: -299.996 where: short stacking energy: -130.980 Base-Backbone interact. energy: -0.226 local terms energy: -127.563174 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -375.689428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.689428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.414987 (E_RNA) where: Base-Base interactions energy: -252.646 where: short stacking energy: -118.011 Base-Backbone interact. energy: -1.003 local terms energy: -122.765654 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -508.378510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.378510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.589163 (E_RNA) where: Base-Base interactions energy: -346.531 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.403 local terms energy: -161.655609 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -505.086484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.086484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821003 (E_RNA) where: Base-Base interactions energy: -347.471 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.119 local terms energy: -158.230590 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -474.093624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.093624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.546348 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -146.127 Base-Backbone interact. energy: -1.085 local terms energy: -144.319410 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -476.180680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.180680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.611229 (E_RNA) where: Base-Base interactions energy: -338.387 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.163 local terms energy: -138.060985 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -458.460799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.460799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.693577 (E_RNA) where: Base-Base interactions energy: -309.457 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.029 local terms energy: -149.207719 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -448.303243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.303243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.730955 (E_RNA) where: Base-Base interactions energy: -317.550 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.676 local terms energy: -130.504907 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -401.998670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.998670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.435078 (E_RNA) where: Base-Base interactions energy: -281.548 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.062 local terms energy: -120.824779 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -436.154461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.154461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.362394 (E_RNA) where: Base-Base interactions energy: -291.828 where: short stacking energy: -120.945 Base-Backbone interact. energy: -2.018 local terms energy: -142.516020 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -415.704591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.704591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.791076 (E_RNA) where: Base-Base interactions energy: -291.518 where: short stacking energy: -112.517 Base-Backbone interact. energy: -0.218 local terms energy: -124.055079 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -378.855561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.855561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.292186 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.172 local terms energy: -122.131114 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -506.059972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.059972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.163644 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -159.084 Base-Backbone interact. energy: 0.153 local terms energy: -154.480559 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -514.618859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849732 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -159.305 Base-Backbone interact. energy: -1.114 local terms energy: -153.529623 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -471.646005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.646005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.111049 (E_RNA) where: Base-Base interactions energy: -334.466 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.872 local terms energy: -136.773583 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -463.102448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.102448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717447 (E_RNA) where: Base-Base interactions energy: -322.292 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.728 local terms energy: -140.697632 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -456.521744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.521744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.534076 (E_RNA) where: Base-Base interactions energy: -321.103 where: short stacking energy: -138.230 Base-Backbone interact. energy: -1.246 local terms energy: -134.185143 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -453.312109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.312109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.869562 (E_RNA) where: Base-Base interactions energy: -313.133 where: short stacking energy: -131.146 Base-Backbone interact. energy: 2.586 local terms energy: -143.322530 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -442.222474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.222474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.245845 (E_RNA) where: Base-Base interactions energy: -308.930 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.196 local terms energy: -133.119634 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -408.201777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.201777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.523876 (E_RNA) where: Base-Base interactions energy: -272.611 where: short stacking energy: -118.249 Base-Backbone interact. energy: 0.142 local terms energy: -136.054840 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -424.314752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.314752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.595134 (E_RNA) where: Base-Base interactions energy: -307.685 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.348 local terms energy: -116.562562 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -377.595798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.595798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.021353 (E_RNA) where: Base-Base interactions energy: -266.667 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.369 local terms energy: -110.985254 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -514.132777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849205 (E_RNA) where: Base-Base interactions energy: -351.862 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.111 local terms energy: -162.876229 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -505.332471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.332471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827045 (E_RNA) where: Base-Base interactions energy: -342.968 where: short stacking energy: -143.149 Base-Backbone interact. energy: -1.965 local terms energy: -160.894018 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -492.394094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.394094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.831737 (E_RNA) where: Base-Base interactions energy: -339.149 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.902 local terms energy: -152.780767 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -468.434236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.434236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.637851 (E_RNA) where: Base-Base interactions energy: -321.833 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.296 local terms energy: -146.508814 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -445.165239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.165239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.530288 (E_RNA) where: Base-Base interactions energy: -312.117 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.426 local terms energy: -132.987465 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -454.267041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.564764 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -133.065 Base-Backbone interact. energy: 2.871 local terms energy: -134.986337 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -440.751032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.751032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.222263 (E_RNA) where: Base-Base interactions energy: -300.516 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.581 local terms energy: -140.124974 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -419.367449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.367449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.776213 (E_RNA) where: Base-Base interactions energy: -294.650 where: short stacking energy: -126.704 Base-Backbone interact. energy: -0.651 local terms energy: -124.474929 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -387.847110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.847110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.362636 (E_RNA) where: Base-Base interactions energy: -265.737 where: short stacking energy: -115.876 Base-Backbone interact. energy: -0.345 local terms energy: -122.280067 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -377.172107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.172107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.662428 (E_RNA) where: Base-Base interactions energy: -277.726 where: short stacking energy: -116.318 Base-Backbone interact. energy: 5.159 local terms energy: -105.095745 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -503.679313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.679313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.878958 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.149 local terms energy: -159.568321 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -495.513440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.513440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695499 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.067 local terms energy: -158.460875 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -499.251442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.001918 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.015 local terms energy: -152.849548 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -477.648331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865291 (E_RNA) where: Base-Base interactions energy: -342.215 where: short stacking energy: -139.562 Base-Backbone interact. energy: 1.261 local terms energy: -136.910633 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -454.021177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.021177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.150399 (E_RNA) where: Base-Base interactions energy: -311.873 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.344 local terms energy: -141.933184 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -448.255555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.255555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313099 (E_RNA) where: Base-Base interactions energy: -310.310 where: short stacking energy: -131.089 Base-Backbone interact. energy: 1.639 local terms energy: -139.642430 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -414.941812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.941812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.185393 (E_RNA) where: Base-Base interactions energy: -291.707 where: short stacking energy: -126.357 Base-Backbone interact. energy: -0.432 local terms energy: -123.045510 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -416.685697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.685697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726187 (E_RNA) where: Base-Base interactions energy: -293.218 where: short stacking energy: -121.297 Base-Backbone interact. energy: 0.247 local terms energy: -125.754692 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -29.256 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -379.447253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.447253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693371 (E_RNA) where: Base-Base interactions energy: -249.865 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.836 local terms energy: -128.992841 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -374.244103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.244103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.040630 (E_RNA) where: Base-Base interactions energy: -262.789 where: short stacking energy: -113.410 Base-Backbone interact. energy: -0.184 local terms energy: -112.068000 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -510.460897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.523028 (E_RNA) where: Base-Base interactions energy: -350.250 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.896 local terms energy: -159.377425 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -511.904254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.904254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.242893 (E_RNA) where: Base-Base interactions energy: -360.613 where: short stacking energy: -155.333 Base-Backbone interact. energy: 0.647 local terms energy: -152.277355 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -474.908370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.212953 (E_RNA) where: Base-Base interactions energy: -319.438 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.397 local terms energy: -155.378791 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -476.832511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.832511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120254 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.414 local terms energy: -138.861997 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -462.468711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.468711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.676388 (E_RNA) where: Base-Base interactions energy: -320.619 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.329 local terms energy: -141.727597 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -441.236563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.236563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.594701 (E_RNA) where: Base-Base interactions energy: -308.377 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.030 local terms energy: -133.187370 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -425.016327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.016327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.395327 (E_RNA) where: Base-Base interactions energy: -293.918 where: short stacking energy: -122.064 Base-Backbone interact. energy: -1.265 local terms energy: -130.212410 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -404.004464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.004464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.707023 (E_RNA) where: Base-Base interactions energy: -283.909 where: short stacking energy: -115.637 Base-Backbone interact. energy: -1.245 local terms energy: -119.552325 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -379.699983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.933512 (E_RNA) where: Base-Base interactions energy: -263.378 where: short stacking energy: -109.014 Base-Backbone interact. energy: -0.737 local terms energy: -115.818437 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -388.958053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.958053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.734385 (E_RNA) where: Base-Base interactions energy: -270.010 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.377 local terms energy: -119.346664 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -510.945812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.945812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.221514 (E_RNA) where: Base-Base interactions energy: -354.370 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.089 local terms energy: -156.762693 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -494.804286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.804286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.488255 (E_RNA) where: Base-Base interactions energy: -345.461 where: short stacking energy: -148.139 Base-Backbone interact. energy: -0.058 local terms energy: -149.968794 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -486.726526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.726526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.186723 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.233 local terms energy: -146.236480 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -41.428 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: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -465.528113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.528113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275161 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -136.455 Base-Backbone interact. energy: -1.007 local terms energy: -147.656041 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -472.939901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.939901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.253974 (E_RNA) where: Base-Base interactions energy: -337.398 where: short stacking energy: -131.106 Base-Backbone interact. energy: 0.825 local terms energy: -136.680800 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -438.120208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.120208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.206750 (E_RNA) where: Base-Base interactions energy: -304.190 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.526 local terms energy: -133.490013 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -407.110885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.110885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.204356 (E_RNA) where: Base-Base interactions energy: -282.072 where: short stacking energy: -114.102 Base-Backbone interact. energy: -0.258 local terms energy: -124.874113 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -420.896145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.896145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.373824 (E_RNA) where: Base-Base interactions energy: -291.909 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.413 local terms energy: -129.052495 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -385.149278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.149278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.383902 (E_RNA) where: Base-Base interactions energy: -267.591 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.354 local terms energy: -117.439075 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -386.107070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.107070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.369928 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.320 local terms energy: -113.402405 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -521.061970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.061970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.392425 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -157.278 Base-Backbone interact. energy: 0.588 local terms energy: -156.466082 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -502.131988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.131988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.621279 (E_RNA) where: Base-Base interactions energy: -343.798 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.215 local terms energy: -158.608609 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -499.214083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.214083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.828855 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.054 local terms energy: -150.615569 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -476.230692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.230692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.715400 (E_RNA) where: Base-Base interactions energy: -337.775 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.854 local terms energy: -138.086025 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -443.546622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.546622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.645724 (E_RNA) where: Base-Base interactions energy: -309.661 where: short stacking energy: -130.548 Base-Backbone interact. energy: 0.543 local terms energy: -134.527160 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -418.667142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.667142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.772772 (E_RNA) where: Base-Base interactions energy: -293.553 where: short stacking energy: -130.252 Base-Backbone interact. energy: -1.214 local terms energy: -124.005358 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -422.936573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.936573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.155459 (E_RNA) where: Base-Base interactions energy: -299.482 where: short stacking energy: -134.765 Base-Backbone interact. energy: 0.983 local terms energy: -124.655649 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -382.426885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.426885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.999487 (E_RNA) where: Base-Base interactions energy: -268.257 where: short stacking energy: -104.836 Base-Backbone interact. energy: 0.379 local terms energy: -115.122158 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -425.494961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.494961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.908749 (E_RNA) where: Base-Base interactions energy: -294.999 where: short stacking energy: -119.895 Base-Backbone interact. energy: -1.487 local terms energy: -129.422466 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -368.877542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.877542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.026230 (E_RNA) where: Base-Base interactions energy: -264.275 where: short stacking energy: -105.566 Base-Backbone interact. energy: -0.125 local terms energy: -104.626133 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -505.431247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502951 (E_RNA) where: Base-Base interactions energy: -345.452 where: short stacking energy: -154.930 Base-Backbone interact. energy: -1.239 local terms energy: -158.812067 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -510.773500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.773500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.991402 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.117 local terms energy: -149.338959 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -489.425625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.860088 (E_RNA) where: Base-Base interactions energy: -333.461 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.100 local terms energy: -158.299348 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -474.774231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.774231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.936394 (E_RNA) where: Base-Base interactions energy: -336.051 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.125 local terms energy: -138.760946 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -455.892821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.892821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.106261 (E_RNA) where: Base-Base interactions energy: -311.634 where: short stacking energy: -135.720 Base-Backbone interact. energy: 0.757 local terms energy: -145.229189 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -421.620831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.620831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.862027 (E_RNA) where: Base-Base interactions energy: -295.139 where: short stacking energy: -129.925 Base-Backbone interact. energy: -0.113 local terms energy: -126.610545 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -431.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.621842 (E_RNA) where: Base-Base interactions energy: -305.125 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.436 local terms energy: -126.060914 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -418.401515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.401515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.804870 (E_RNA) where: Base-Base interactions energy: -298.446 where: short stacking energy: -133.364 Base-Backbone interact. energy: 0.067 local terms energy: -120.425873 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -419.353737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.353737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.526571 (E_RNA) where: Base-Base interactions energy: -307.029 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.381 local terms energy: -112.116078 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -379.923507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223152 (E_RNA) where: Base-Base interactions energy: -268.288 where: short stacking energy: -111.206 Base-Backbone interact. energy: -1.798 local terms energy: -110.137072 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -511.189666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.189666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.321911 (E_RNA) where: Base-Base interactions energy: -361.920 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.387 local terms energy: -149.014707 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -495.368228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.368228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.838721 (E_RNA) where: Base-Base interactions energy: -343.899 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.278 local terms energy: -153.662341 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -485.469076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.856908 (E_RNA) where: Base-Base interactions energy: -336.003 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.409 local terms energy: -149.445214 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -469.934510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.934510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.223928 (E_RNA) where: Base-Base interactions energy: -331.715 where: short stacking energy: -136.078 Base-Backbone interact. energy: -0.916 local terms energy: -137.593149 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -465.620428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.620428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.880372 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.005 local terms energy: -147.771370 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -415.917768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.917768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.273836 (E_RNA) where: Base-Base interactions energy: -278.728 where: short stacking energy: -108.374 Base-Backbone interact. energy: -0.287 local terms energy: -137.258377 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -394.714745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.714745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.457426 (E_RNA) where: Base-Base interactions energy: -266.956 where: short stacking energy: -122.011 Base-Backbone interact. energy: 0.132 local terms energy: -128.632953 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -397.165235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.165235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.552209 (E_RNA) where: Base-Base interactions energy: -283.971 where: short stacking energy: -110.721 Base-Backbone interact. energy: 1.571 local terms energy: -115.151839 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -413.512293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.512293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.848943 (E_RNA) where: Base-Base interactions energy: -279.888 where: short stacking energy: -115.542 Base-Backbone interact. energy: 0.062 local terms energy: -134.023091 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -359.922146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.922146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.056274 (E_RNA) where: Base-Base interactions energy: -255.815 where: short stacking energy: -102.868 Base-Backbone interact. energy: 0.072 local terms energy: -104.313061 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -505.724976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.724976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.811219 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.825 local terms energy: -153.471464 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -42.388 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -504.827980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.827980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.632435 (E_RNA) where: Base-Base interactions energy: -348.365 where: short stacking energy: -151.683 Base-Backbone interact. energy: 0.556 local terms energy: -157.823587 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -479.504854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.504854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.667402 (E_RNA) where: Base-Base interactions energy: -324.132 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.156 local terms energy: -155.378773 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -485.052193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.074575 (E_RNA) where: Base-Base interactions energy: -329.808 where: short stacking energy: -141.516 Base-Backbone interact. energy: -1.148 local terms energy: -155.118432 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -465.191959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.940188 (E_RNA) where: Base-Base interactions energy: -322.982 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.165 local terms energy: -142.792980 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -458.228337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.228337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.399212 (E_RNA) where: Base-Base interactions energy: -317.936 where: short stacking energy: -146.008 Base-Backbone interact. energy: -1.155 local terms energy: -139.308162 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -406.253907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.253907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.052335 (E_RNA) where: Base-Base interactions energy: -280.284 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.195 local terms energy: -126.573502 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -375.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.153303 (E_RNA) where: Base-Base interactions energy: -266.854 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.380 local terms energy: -108.918809 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -379.389704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.738057 (E_RNA) where: Base-Base interactions energy: -263.781 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.097 local terms energy: -115.860476 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -360.018886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.018886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.812655 (E_RNA) where: Base-Base interactions energy: -246.222 where: short stacking energy: -98.374 Base-Backbone interact. energy: 0.107 local terms energy: -114.697162 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -511.811802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712503 (E_RNA) where: Base-Base interactions energy: -363.287 where: short stacking energy: -156.606 Base-Backbone interact. energy: -1.000 local terms energy: -149.425812 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -494.667088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.667088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.823970 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.816 local terms energy: -143.879695 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -483.039160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.039160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.185126 (E_RNA) where: Base-Base interactions energy: -332.039 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.696 local terms energy: -150.449806 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -475.050536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.050536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.241672 (E_RNA) where: Base-Base interactions energy: -326.265 where: short stacking energy: -144.774 Base-Backbone interact. energy: 1.191 local terms energy: -150.167988 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -454.552366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.552366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.769908 (E_RNA) where: Base-Base interactions energy: -306.893 where: short stacking energy: -142.270 Base-Backbone interact. energy: -1.305 local terms energy: -146.571550 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -451.942306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.942306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.252673 (E_RNA) where: Base-Base interactions energy: -310.735 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.928 local terms energy: -140.590302 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -411.727882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.727882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.758080 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.146 local terms energy: -123.478519 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -372.899717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.899717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.116004 (E_RNA) where: Base-Base interactions energy: -258.619 where: short stacking energy: -108.746 Base-Backbone interact. energy: -0.511 local terms energy: -113.986019 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -356.249794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.249794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.997101 (E_RNA) where: Base-Base interactions energy: -240.134 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.678 local terms energy: -118.185139 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -30.150 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -368.070434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.070434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.343890 (E_RNA) where: Base-Base interactions energy: -246.090 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.316 local terms energy: -121.937584 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -507.003654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.003654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.111052 (E_RNA) where: Base-Base interactions energy: -345.240 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.608 local terms energy: -161.262524 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -476.413169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.413169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.508315 (E_RNA) where: Base-Base interactions energy: -340.177 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.596 local terms energy: -139.735264 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -481.129355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.129355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868488 (E_RNA) where: Base-Base interactions energy: -337.982 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.371 local terms energy: -143.515612 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -466.169735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.169735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.572829 (E_RNA) where: Base-Base interactions energy: -321.115 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.456 local terms energy: -145.001477 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -460.920951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.920951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.227206 (E_RNA) where: Base-Base interactions energy: -321.224 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.558 local terms energy: -139.445165 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -430.536689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.536689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.651080 (E_RNA) where: Base-Base interactions energy: -292.989 where: short stacking energy: -124.538 Base-Backbone interact. energy: -0.113 local terms energy: -137.549068 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -433.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.625548 (E_RNA) where: Base-Base interactions energy: -300.083 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.533 local terms energy: -133.009217 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -386.309792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.309792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.762323 (E_RNA) where: Base-Base interactions energy: -271.267 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.461 local terms energy: -115.034307 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -402.755730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.755730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.791768 (E_RNA) where: Base-Base interactions energy: -277.488 where: short stacking energy: -123.429 Base-Backbone interact. energy: -0.083 local terms energy: -126.221019 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 1.036 (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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -350.676737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.676737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.949816 (E_RNA) where: Base-Base interactions energy: -252.114 where: short stacking energy: -104.882 Base-Backbone interact. energy: -1.476 local terms energy: -97.359835 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -505.748656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827977 (E_RNA) where: Base-Base interactions energy: -348.566 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.402 local terms energy: -156.860584 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -504.341621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.341621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.388649 (E_RNA) where: Base-Base interactions energy: -344.051 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.012 local terms energy: -164.326346 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -493.202361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.202361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.570124 (E_RNA) where: Base-Base interactions energy: -337.255 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.014 local terms energy: -156.300872 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -490.677483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.386881 (E_RNA) where: Base-Base interactions energy: -337.878 where: short stacking energy: -146.333 Base-Backbone interact. energy: -1.218 local terms energy: -152.290940 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -452.284141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.284141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.450038 (E_RNA) where: Base-Base interactions energy: -312.446 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.263 local terms energy: -139.740396 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -428.130135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.130135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.281396 (E_RNA) where: Base-Base interactions energy: -292.818 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.933 local terms energy: -134.530311 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -418.696644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.696644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.007095 (E_RNA) where: Base-Base interactions energy: -293.958 where: short stacking energy: -134.612 Base-Backbone interact. energy: -0.131 local terms energy: -124.918043 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -406.094339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.094339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.317886 (E_RNA) where: Base-Base interactions energy: -279.427 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.151 local terms energy: -126.739773 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -381.933117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.933117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.394352 (E_RNA) where: Base-Base interactions energy: -260.925 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.021 local terms energy: -121.448127 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -378.825954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.825954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.269416 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -106.740 Base-Backbone interact. energy: 0.278 local terms energy: -123.566485 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -492.888061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.888061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.987845 (E_RNA) where: Base-Base interactions energy: -336.351 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.029 local terms energy: -160.607578 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -493.174819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.174819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.205699 (E_RNA) where: Base-Base interactions energy: -335.946 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.992 local terms energy: -158.267613 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -493.427415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666948 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.223 local terms energy: -151.660615 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -466.714146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.714146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.950005 (E_RNA) where: Base-Base interactions energy: -317.966 where: short stacking energy: -132.676 Base-Backbone interact. energy: -1.462 local terms energy: -147.521805 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -431.694207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.694207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.922941 (E_RNA) where: Base-Base interactions energy: -299.339 where: short stacking energy: -125.229 Base-Backbone interact. energy: -0.181 local terms energy: -132.403561 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -444.337431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.337431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.651787 (E_RNA) where: Base-Base interactions energy: -313.529 where: short stacking energy: -123.756 Base-Backbone interact. energy: -0.709 local terms energy: -130.414268 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -410.993679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.993679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.052834 (E_RNA) where: Base-Base interactions energy: -282.438 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.190 local terms energy: -128.424889 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -423.897128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.897128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.210480 (E_RNA) where: Base-Base interactions energy: -303.539 where: short stacking energy: -129.869 Base-Backbone interact. energy: 1.731 local terms energy: -122.402396 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -377.552856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.959955 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -110.764 Base-Backbone interact. energy: -2.507 local terms energy: -107.177087 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -371.043553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.043553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.370847 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -106.488 Base-Backbone interact. energy: 0.945 local terms energy: -118.656179 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -504.647947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.647947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065902 (E_RNA) where: Base-Base interactions energy: -353.509 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.367 local terms energy: -155.190242 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -491.134412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.134412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422054 (E_RNA) where: Base-Base interactions energy: -350.751 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.081 local terms energy: -142.590489 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -45.393 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -486.710691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.881276 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.160 local terms energy: -145.472016 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -492.053074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.053074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251182 (E_RNA) where: Base-Base interactions energy: -341.973 where: short stacking energy: -147.417 Base-Backbone interact. energy: -1.973 local terms energy: -148.304377 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -438.188428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.188428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.068295 (E_RNA) where: Base-Base interactions energy: -306.618 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.595 local terms energy: -131.856173 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -461.150168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.150168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.492804 (E_RNA) where: Base-Base interactions energy: -319.207 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.005 local terms energy: -142.280167 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -401.848534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.848534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.139995 (E_RNA) where: Base-Base interactions energy: -283.451 where: short stacking energy: -123.848 Base-Backbone interact. energy: 1.881 local terms energy: -120.570389 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -421.541536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.541536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.990424 (E_RNA) where: Base-Base interactions energy: -285.441 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.181 local terms energy: -136.368653 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -384.672312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907361 (E_RNA) where: Base-Base interactions energy: -262.043 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.440 local terms energy: -122.424301 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -375.364174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.364174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.144720 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.133 local terms energy: -118.889179 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -501.579640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.579640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.199439 (E_RNA) where: Base-Base interactions energy: -337.534 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.912 local terms energy: -165.753893 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -46.621 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: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -496.098612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.520983 (E_RNA) where: Base-Base interactions energy: -336.702 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.204 local terms energy: -163.615436 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -482.857663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.857663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.247546 (E_RNA) where: Base-Base interactions energy: -342.858 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.129 local terms energy: -140.260582 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -490.071878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.071878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.231464 (E_RNA) where: Base-Base interactions energy: -331.237 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.271 local terms energy: -158.723627 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -460.773863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.773863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.920887 (E_RNA) where: Base-Base interactions energy: -310.383 where: short stacking energy: -139.104 Base-Backbone interact. energy: 0.874 local terms energy: -151.412015 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -451.126513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.126513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.538813 (E_RNA) where: Base-Base interactions energy: -323.097 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.021 local terms energy: -128.420841 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -436.681663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.681663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.878463 (E_RNA) where: Base-Base interactions energy: -310.554 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.096 local terms energy: -126.228026 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -394.641588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.641588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.448016 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.112 local terms energy: -124.148008 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -377.837336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.984768 (E_RNA) where: Base-Base interactions energy: -254.188 where: short stacking energy: -106.863 Base-Backbone interact. energy: -1.876 local terms energy: -121.920934 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -382.575748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.575748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.879511 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -102.774 Base-Backbone interact. energy: -0.346 local terms energy: -127.100207 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -500.790237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.894776 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.877 local terms energy: -148.032563 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -500.030580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.580777 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.579 local terms energy: -150.560631 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -488.645405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.645405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.699604 (E_RNA) where: Base-Base interactions energy: -332.068 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.042 local terms energy: -160.590013 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -484.515390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.515390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.724165 (E_RNA) where: Base-Base interactions energy: -332.492 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.056 local terms energy: -152.175399 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -455.912964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.990593 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.905 local terms energy: -151.186620 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -450.795595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.795595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.030730 (E_RNA) where: Base-Base interactions energy: -316.722 where: short stacking energy: -142.256 Base-Backbone interact. energy: 0.930 local terms energy: -135.238520 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -447.963478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.963478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.375832 (E_RNA) where: Base-Base interactions energy: -318.332 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.055 local terms energy: -129.988754 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -396.368741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.368741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.654908 (E_RNA) where: Base-Base interactions energy: -269.364 where: short stacking energy: -111.850 Base-Backbone interact. energy: -0.577 local terms energy: -126.713851 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -373.428109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.428109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.055210 (E_RNA) where: Base-Base interactions energy: -269.055 where: short stacking energy: -113.837 Base-Backbone interact. energy: -1.271 local terms energy: -103.730090 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -389.960598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.960598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.995484 (E_RNA) where: Base-Base interactions energy: -275.155 where: short stacking energy: -111.231 Base-Backbone interact. energy: -1.165 local terms energy: -113.676071 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -494.469456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.469456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.643779 (E_RNA) where: Base-Base interactions energy: -341.739 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.248 local terms energy: -152.656514 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -486.086165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.086165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.447419 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -150.765 Base-Backbone interact. energy: -1.106 local terms energy: -149.672705 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -487.091985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.091985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165372 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.006 local terms energy: -154.482637 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -478.440692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.440692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.295084 (E_RNA) where: Base-Base interactions energy: -329.594 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.062 local terms energy: -149.639216 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -444.970159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.970159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.999379 (E_RNA) where: Base-Base interactions energy: -327.288 where: short stacking energy: -140.479 Base-Backbone interact. energy: 0.232 local terms energy: -117.943167 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -451.222292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.222292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.638117 (E_RNA) where: Base-Base interactions energy: -320.165 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.259 local terms energy: -131.214785 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -443.477911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.477911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.589325 (E_RNA) where: Base-Base interactions energy: -309.868 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.295 local terms energy: -133.426308 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -389.982653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.982653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.215087 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -106.296 Base-Backbone interact. energy: 0.226 local terms energy: -127.576424 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -401.237421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.237421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.646148 (E_RNA) where: Base-Base interactions energy: -282.225 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.034 local terms energy: -119.387118 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -367.032654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.032654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.038323 (E_RNA) where: Base-Base interactions energy: -254.962 where: short stacking energy: -108.074 Base-Backbone interact. energy: 0.395 local terms energy: -113.471253 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -509.088461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.166977 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.190 local terms energy: -147.036732 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -494.022742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.022742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.106911 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.205 local terms energy: -153.979527 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -480.514034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.514034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.605374 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.039 local terms energy: -140.042978 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -461.343042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.343042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.810111 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.550 local terms energy: -142.005170 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -464.342467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.342467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.834166 (E_RNA) where: Base-Base interactions energy: -332.902 where: short stacking energy: -139.508 Base-Backbone interact. energy: 0.023 local terms energy: -131.955651 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -430.371652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.371652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.474965 (E_RNA) where: Base-Base interactions energy: -293.567 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.593 local terms energy: -136.314986 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -422.624098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.624098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.275481 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.421 local terms energy: -126.646247 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -398.936492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.936492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.163501 (E_RNA) where: Base-Base interactions energy: -273.036 where: short stacking energy: -118.748 Base-Backbone interact. energy: -0.274 local terms energy: -125.853234 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -417.168969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.168969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.128915 (E_RNA) where: Base-Base interactions energy: -287.777 where: short stacking energy: -116.603 Base-Backbone interact. energy: -0.733 local terms energy: -130.618686 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -367.302299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.302299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507873 (E_RNA) where: Base-Base interactions energy: -254.181 where: short stacking energy: -108.109 Base-Backbone interact. energy: -0.090 local terms energy: -113.236553 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -514.122587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.493902 (E_RNA) where: Base-Base interactions energy: -356.095 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.128 local terms energy: -158.270633 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -488.010514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.010514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.300002 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.623 local terms energy: -144.810793 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -478.922752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.922752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.539825 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.102 local terms energy: -141.893265 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -462.311376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.311376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.350274 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -139.973 Base-Backbone interact. energy: -0.047 local terms energy: -144.872649 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -450.148238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.148238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.358586 (E_RNA) where: Base-Base interactions energy: -308.288 where: short stacking energy: -124.830 Base-Backbone interact. energy: 1.179 local terms energy: -143.249947 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -441.993552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.993552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.339081 (E_RNA) where: Base-Base interactions energy: -320.726 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.251 local terms energy: -121.362679 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -407.340640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.340640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763930 (E_RNA) where: Base-Base interactions energy: -278.158 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.176 local terms energy: -129.429939 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -407.269754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.269754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.338805 (E_RNA) where: Base-Base interactions energy: -286.480 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.318 local terms energy: -120.540646 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -399.758856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.758856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.933573 (E_RNA) where: Base-Base interactions energy: -278.103 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.194 local terms energy: -123.636528 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -372.623124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.623124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.111692 (E_RNA) where: Base-Base interactions energy: -264.192 where: short stacking energy: -106.947 Base-Backbone interact. energy: 0.770 local terms energy: -109.690108 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -512.615273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951102 (E_RNA) where: Base-Base interactions energy: -355.815 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.061 local terms energy: -157.075877 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -489.626671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.626671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116983 (E_RNA) where: Base-Base interactions energy: -329.961 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.232 local terms energy: -159.923479 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -470.634330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.634330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.926455 (E_RNA) where: Base-Base interactions energy: -320.336 where: short stacking energy: -136.314 Base-Backbone interact. energy: -0.121 local terms energy: -152.468820 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -39.829 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -469.079792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.387138 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -144.694 Base-Backbone interact. energy: -0.143 local terms energy: -141.795799 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -455.427653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.427653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.596697 (E_RNA) where: Base-Base interactions energy: -318.206 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.058 local terms energy: -137.332275 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -418.254515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363492 (E_RNA) where: Base-Base interactions energy: -289.791 where: short stacking energy: -132.697 Base-Backbone interact. energy: -1.273 local terms energy: -127.299579 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -440.620663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.620663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.427130 (E_RNA) where: Base-Base interactions energy: -293.938 where: short stacking energy: -127.268 Base-Backbone interact. energy: 0.155 local terms energy: -147.643971 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -426.091063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.091063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.902299 (E_RNA) where: Base-Base interactions energy: -305.601 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.715 local terms energy: -124.586782 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.626 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -394.578650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.578650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.824504 (E_RNA) where: Base-Base interactions energy: -281.288 where: short stacking energy: -117.425 Base-Backbone interact. energy: 1.299 local terms energy: -114.834860 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -356.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.021898 (E_RNA) where: Base-Base interactions energy: -244.075 where: short stacking energy: -104.924 Base-Backbone interact. energy: -1.588 local terms energy: -111.359600 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -512.464187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.464187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.119850 (E_RNA) where: Base-Base interactions energy: -349.623 where: short stacking energy: -156.166 Base-Backbone interact. energy: -1.415 local terms energy: -162.081074 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -505.689264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.689264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.921836 (E_RNA) where: Base-Base interactions energy: -342.150 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.041 local terms energy: -163.730926 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -490.411035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.411035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535062 (E_RNA) where: Base-Base interactions energy: -333.442 where: short stacking energy: -149.280 Base-Backbone interact. energy: 0.029 local terms energy: -157.121426 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -480.443827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.443827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.282130 (E_RNA) where: Base-Base interactions energy: -335.435 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.340 local terms energy: -146.506448 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -41.347 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -462.519881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.519881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.559170 (E_RNA) where: Base-Base interactions energy: -315.278 where: short stacking energy: -127.876 Base-Backbone interact. energy: -0.013 local terms energy: -147.268132 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -415.429520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.429520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.292779 (E_RNA) where: Base-Base interactions energy: -288.199 where: short stacking energy: -127.580 Base-Backbone interact. energy: -1.239 local terms energy: -126.853925 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -426.039421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.039421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.563054 (E_RNA) where: Base-Base interactions energy: -289.352 where: short stacking energy: -129.255 Base-Backbone interact. energy: -1.601 local terms energy: -136.609540 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -35.070 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -434.284364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.284364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.270809 (E_RNA) where: Base-Base interactions energy: -297.815 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.573 local terms energy: -139.883211 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.536 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -375.593117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.593117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.254082 (E_RNA) where: Base-Base interactions energy: -248.018 where: short stacking energy: -103.328 Base-Backbone interact. energy: -0.695 local terms energy: -127.541228 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -379.048830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.048830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.425223 (E_RNA) where: Base-Base interactions energy: -270.203 where: short stacking energy: -115.269 Base-Backbone interact. energy: 1.127 local terms energy: -110.348749 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -508.991317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.991317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.254544 (E_RNA) where: Base-Base interactions energy: -350.286 where: short stacking energy: -151.337 Base-Backbone interact. energy: 0.042 local terms energy: -159.010366 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -486.760308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.760308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364426 (E_RNA) where: Base-Base interactions energy: -332.843 where: short stacking energy: -146.580 Base-Backbone interact. energy: 0.320 local terms energy: -154.840712 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -513.046088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373995 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -152.933 Base-Backbone interact. energy: -1.788 local terms energy: -156.907212 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -477.263368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.263368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370039 (E_RNA) where: Base-Base interactions energy: -336.561 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.274 local terms energy: -142.535028 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -475.700139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.700139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.048980 (E_RNA) where: Base-Base interactions energy: -326.139 where: short stacking energy: -152.797 Base-Backbone interact. energy: -1.204 local terms energy: -148.706350 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -417.529600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.529600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.886349 (E_RNA) where: Base-Base interactions energy: -292.199 where: short stacking energy: -117.191 Base-Backbone interact. energy: 0.506 local terms energy: -126.192944 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -393.115974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.115974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614965 (E_RNA) where: Base-Base interactions energy: -277.925 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.918 local terms energy: -114.771038 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -391.739496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.739496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416419 (E_RNA) where: Base-Base interactions energy: -281.001 where: short stacking energy: -120.915 Base-Backbone interact. energy: -0.076 local terms energy: -111.339326 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -415.630083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.630083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.014050 (E_RNA) where: Base-Base interactions energy: -289.380 where: short stacking energy: -129.033 Base-Backbone interact. energy: 0.501 local terms energy: -130.134222 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -367.886210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.886210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.105256 (E_RNA) where: Base-Base interactions energy: -260.020 where: short stacking energy: -110.503 Base-Backbone interact. energy: -0.702 local terms energy: -107.384000 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -514.069180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.069180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820781 (E_RNA) where: Base-Base interactions energy: -355.589 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.566 local terms energy: -158.665432 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -497.941514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.941514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010589 (E_RNA) where: Base-Base interactions energy: -337.409 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.192 local terms energy: -160.410067 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -483.610619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.610619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.622394 (E_RNA) where: Base-Base interactions energy: -333.009 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.259 local terms energy: -150.354681 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -473.660433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.660433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.895694 (E_RNA) where: Base-Base interactions energy: -321.904 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.424 local terms energy: -151.567677 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -465.364359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.364359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.853931 (E_RNA) where: Base-Base interactions energy: -333.181 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.058 local terms energy: -132.614743 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -423.975233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.975233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.311380 (E_RNA) where: Base-Base interactions energy: -290.258 where: short stacking energy: -129.478 Base-Backbone interact. energy: -0.155 local terms energy: -133.898867 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -386.227732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.227732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.923491 (E_RNA) where: Base-Base interactions energy: -262.154 where: short stacking energy: -113.424 Base-Backbone interact. energy: -0.199 local terms energy: -124.570569 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -379.679261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.679261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.994073 (E_RNA) where: Base-Base interactions energy: -270.784 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.213 local terms energy: -108.997250 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -386.916146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.916146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.111189 (E_RNA) where: Base-Base interactions energy: -255.817 where: short stacking energy: -111.021 Base-Backbone interact. energy: 0.934 local terms energy: -132.228107 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -382.059891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.059891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172854 (E_RNA) where: Base-Base interactions energy: -269.616 where: short stacking energy: -106.462 Base-Backbone interact. energy: 0.507 local terms energy: -115.063354 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -496.789535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.789535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283471 (E_RNA) where: Base-Base interactions energy: -343.352 where: short stacking energy: -150.225 Base-Backbone interact. energy: -1.347 local terms energy: -152.584399 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -485.579453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.579453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.857661 (E_RNA) where: Base-Base interactions energy: -334.826 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.452 local terms energy: -150.579896 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -484.413765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530884 (E_RNA) where: Base-Base interactions energy: -334.889 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.162 local terms energy: -149.480011 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -479.565628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.565628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.660482 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.251 local terms energy: -147.705027 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -459.116417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.077314 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -133.615 Base-Backbone interact. energy: -0.335 local terms energy: -151.395139 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -435.189072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.189072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.261146 (E_RNA) where: Base-Base interactions energy: -303.686 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.290 local terms energy: -132.285581 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 1.072 (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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -419.818657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.818657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.821162 (E_RNA) where: Base-Base interactions energy: -289.639 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.180 local terms energy: -130.001641 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -403.001016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.001016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.446776 (E_RNA) where: Base-Base interactions energy: -271.248 where: short stacking energy: -108.701 Base-Backbone interact. energy: 0.598 local terms energy: -132.796777 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -404.403089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.403089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.228277 (E_RNA) where: Base-Base interactions energy: -289.220 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.065 local terms energy: -115.943214 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -401.375958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.375958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.232058 (E_RNA) where: Base-Base interactions energy: -268.986 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.330 local terms energy: -132.915949 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -489.134212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.134212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.472519 (E_RNA) where: Base-Base interactions energy: -326.549 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.435 local terms energy: -162.488222 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -477.691313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.691313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.084214 (E_RNA) where: Base-Base interactions energy: -327.620 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.157 local terms energy: -150.307038 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -488.091978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.091978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.294716 (E_RNA) where: Base-Base interactions energy: -338.816 where: short stacking energy: -147.258 Base-Backbone interact. energy: 0.292 local terms energy: -149.770792 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -479.397434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.397434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.073075 (E_RNA) where: Base-Base interactions energy: -327.822 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.021 local terms energy: -152.229303 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -447.048406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.048406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.401046 (E_RNA) where: Base-Base interactions energy: -299.834 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.370 local terms energy: -147.197750 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -448.984664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.984664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.191939 (E_RNA) where: Base-Base interactions energy: -311.091 where: short stacking energy: -135.184 Base-Backbone interact. energy: -0.123 local terms energy: -137.977935 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -426.960594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.960594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.190647 (E_RNA) where: Base-Base interactions energy: -289.052 where: short stacking energy: -123.918 Base-Backbone interact. energy: -1.523 local terms energy: -136.615234 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -396.756441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.756441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911757 (E_RNA) where: Base-Base interactions energy: -282.401 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.667 local terms energy: -113.843685 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -406.629896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.629896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.918708 (E_RNA) where: Base-Base interactions energy: -289.052 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.241 local terms energy: -117.624932 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -407.721985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.721985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.772629 (E_RNA) where: Base-Base interactions energy: -297.095 where: short stacking energy: -121.431 Base-Backbone interact. energy: -1.059 local terms energy: -109.618903 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -494.448936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.448936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.650224 (E_RNA) where: Base-Base interactions energy: -341.293 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.027 local terms energy: -153.330285 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -496.039536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.367438 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.859 local terms energy: -148.716809 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -482.165717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.165717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435734 (E_RNA) where: Base-Base interactions energy: -337.328 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.466 local terms energy: -144.640921 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -472.872440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.872440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.140475 (E_RNA) where: Base-Base interactions energy: -326.476 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.663 local terms energy: -146.001529 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -486.405808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.405808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.997033 (E_RNA) where: Base-Base interactions energy: -349.454 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.452 local terms energy: -137.090483 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -421.092302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.092302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.390594 (E_RNA) where: Base-Base interactions energy: -294.377 where: short stacking energy: -123.126 Base-Backbone interact. energy: 1.803 local terms energy: -128.816314 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -457.326995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.326995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.534973 (E_RNA) where: Base-Base interactions energy: -318.144 where: short stacking energy: -138.527 Base-Backbone interact. energy: 0.461 local terms energy: -139.852370 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -424.470967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.470967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.999744 (E_RNA) where: Base-Base interactions energy: -294.548 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.460 local terms energy: -129.991288 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -380.396385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.396385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.555087 (E_RNA) where: Base-Base interactions energy: -253.606 where: short stacking energy: -104.985 Base-Backbone interact. energy: -1.566 local terms energy: -125.383633 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -368.495246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.495246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.131117 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.650 local terms energy: -112.321149 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -517.022241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.274416 (E_RNA) where: Base-Base interactions energy: -362.927 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.622 local terms energy: -153.724826 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -498.776042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.776042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040389 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.267 local terms energy: -158.289138 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -477.429544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.429544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553901 (E_RNA) where: Base-Base interactions energy: -330.996 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.250 local terms energy: -146.308256 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -470.399692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.399692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.856467 (E_RNA) where: Base-Base interactions energy: -322.859 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.077 local terms energy: -147.920261 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -472.490464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.490464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.219279 (E_RNA) where: Base-Base interactions energy: -332.626 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.124 local terms energy: -140.468720 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -408.839077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.278726 (E_RNA) where: Base-Base interactions energy: -281.677 where: short stacking energy: -113.604 Base-Backbone interact. energy: -1.021 local terms energy: -126.579925 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -419.023255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.023255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.228452 (E_RNA) where: Base-Base interactions energy: -289.220 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.554 local terms energy: -129.454890 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -435.462230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.462230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.642157 (E_RNA) where: Base-Base interactions energy: -301.812 where: short stacking energy: -130.765 Base-Backbone interact. energy: -1.088 local terms energy: -132.742615 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -397.111128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.111128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.305342 (E_RNA) where: Base-Base interactions energy: -280.228 where: short stacking energy: -115.433 Base-Backbone interact. energy: -1.195 local terms energy: -115.881788 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -368.717369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.717369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.395140 (E_RNA) where: Base-Base interactions energy: -247.198 where: short stacking energy: -102.061 Base-Backbone interact. energy: 1.312 local terms energy: -123.509368 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -510.324681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.324681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679289 (E_RNA) where: Base-Base interactions energy: -354.924 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.119 local terms energy: -155.636494 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -500.189192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.189192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.237416 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.211 local terms energy: -163.162067 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -473.790852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.790852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.134101 (E_RNA) where: Base-Base interactions energy: -325.393 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.870 local terms energy: -147.871190 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -461.578546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.578546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.848521 (E_RNA) where: Base-Base interactions energy: -320.844 where: short stacking energy: -130.021 Base-Backbone interact. energy: -1.269 local terms energy: -139.735321 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -467.562434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.562434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.368635 (E_RNA) where: Base-Base interactions energy: -321.113 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.277 local terms energy: -146.977976 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -443.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.433987 (E_RNA) where: Base-Base interactions energy: -306.809 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.558 local terms energy: -136.067569 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -398.597860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.597860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.393040 (E_RNA) where: Base-Base interactions energy: -268.164 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.347 local terms energy: -130.881681 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -420.581446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.906856 (E_RNA) where: Base-Base interactions energy: -298.298 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.339 local terms energy: -122.269956 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -408.063245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.063245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.476861 (E_RNA) where: Base-Base interactions energy: -288.873 where: short stacking energy: -125.025 Base-Backbone interact. energy: -0.552 local terms energy: -119.051962 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -364.761770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.761770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.903123 (E_RNA) where: Base-Base interactions energy: -258.288 where: short stacking energy: -91.255 Base-Backbone interact. energy: -0.221 local terms energy: -106.394294 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -511.595184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.595184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.233503 (E_RNA) where: Base-Base interactions energy: -358.690 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.148 local terms energy: -153.395778 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -498.155266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.155266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.465538 (E_RNA) where: Base-Base interactions energy: -348.827 where: short stacking energy: -158.169 Base-Backbone interact. energy: -1.119 local terms energy: -148.519331 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -488.075177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.075177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101298 (E_RNA) where: Base-Base interactions energy: -329.046 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.492 local terms energy: -158.562924 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -478.025811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.025811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.298566 (E_RNA) where: Base-Base interactions energy: -322.752 where: short stacking energy: -146.504 Base-Backbone interact. energy: 0.022 local terms energy: -155.568079 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -467.947829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.947829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.593924 (E_RNA) where: Base-Base interactions energy: -326.571 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.969 local terms energy: -141.053862 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -447.299108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.299108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.760646 (E_RNA) where: Base-Base interactions energy: -316.146 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.673 local terms energy: -130.941753 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -433.334538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.334538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.574677 (E_RNA) where: Base-Base interactions energy: -304.868 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.532 local terms energy: -128.175000 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -385.437395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.437395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.319011 (E_RNA) where: Base-Base interactions energy: -268.985 where: short stacking energy: -107.277 Base-Backbone interact. energy: -0.140 local terms energy: -117.194348 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -28.038 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -384.620975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.620975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.051074 (E_RNA) where: Base-Base interactions energy: -283.426 where: short stacking energy: -100.730 Base-Backbone interact. energy: 0.244 local terms energy: -101.868526 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -368.816740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.127381 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -102.442 Base-Backbone interact. energy: -0.749 local terms energy: -120.247086 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -519.065350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.065350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.181261 (E_RNA) where: Base-Base interactions energy: -366.528 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.524 local terms energy: -152.129270 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -496.343926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.343926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.645374 (E_RNA) where: Base-Base interactions energy: -341.030 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.202 local terms energy: -155.413398 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -485.193935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.193935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.900768 (E_RNA) where: Base-Base interactions energy: -331.934 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.916 local terms energy: -153.051126 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -480.857843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.857843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.226474 (E_RNA) where: Base-Base interactions energy: -332.699 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.109 local terms energy: -148.419339 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -465.634548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.634548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.882626 (E_RNA) where: Base-Base interactions energy: -318.742 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.093 local terms energy: -147.047218 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -447.083707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.083707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.426712 (E_RNA) where: Base-Base interactions energy: -309.823 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.815 local terms energy: -136.788939 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -435.606334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.606334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.913871 (E_RNA) where: Base-Base interactions energy: -316.848 where: short stacking energy: -127.166 Base-Backbone interact. energy: -0.162 local terms energy: -118.903579 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -394.656821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.656821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.889668 (E_RNA) where: Base-Base interactions energy: -273.163 where: short stacking energy: -107.149 Base-Backbone interact. energy: -0.230 local terms energy: -121.496738 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -404.533939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.533939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.186599 (E_RNA) where: Base-Base interactions energy: -280.269 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.765 local terms energy: -124.153010 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -356.099286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.099286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.258775 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -107.523 Base-Backbone interact. energy: 0.606 local terms energy: -97.902845 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -505.540768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.540768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.660534 (E_RNA) where: Base-Base interactions energy: -352.691 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.244 local terms energy: -152.725539 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -495.839203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.839203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.118177 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -144.877 Base-Backbone interact. energy: 0.204 local terms energy: -152.181136 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -492.232176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.232176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.339681 (E_RNA) where: Base-Base interactions energy: -344.311 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.173 local terms energy: -147.856052 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -482.564794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.564794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.695830 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.616 local terms energy: -152.070346 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -463.847796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.847796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.245052 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -144.110 Base-Backbone interact. energy: -1.304 local terms energy: -134.424929 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -447.210318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.210318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.692099 (E_RNA) where: Base-Base interactions energy: -309.834 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.666 local terms energy: -137.192319 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -412.791371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.791371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.029765 (E_RNA) where: Base-Base interactions energy: -279.447 where: short stacking energy: -126.019 Base-Backbone interact. energy: 2.481 local terms energy: -136.063613 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -423.179791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.179791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.362401 (E_RNA) where: Base-Base interactions energy: -296.280 where: short stacking energy: -113.879 Base-Backbone interact. energy: -0.155 local terms energy: -126.927012 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -401.682571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.682571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.218738 (E_RNA) where: Base-Base interactions energy: -271.139 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.143 local terms energy: -130.937186 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -362.487086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.487086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.538914 (E_RNA) where: Base-Base interactions energy: -233.828 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.116 local terms energy: -128.595520 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -499.164909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.880652 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.032 local terms energy: -150.557688 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -502.446315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.693534 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.499 local terms energy: -154.568597 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -498.344215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.344215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.973682 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.662 local terms energy: -157.985991 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -488.006334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.006334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.356522 (E_RNA) where: Base-Base interactions energy: -331.155 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.107 local terms energy: -157.094384 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -467.456011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.456011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.923299 (E_RNA) where: Base-Base interactions energy: -319.955 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.982 local terms energy: -146.985402 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -423.100576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.100576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.130593 (E_RNA) where: Base-Base interactions energy: -292.688 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.204 local terms energy: -130.238925 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -397.801534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.801534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.098960 (E_RNA) where: Base-Base interactions energy: -270.909 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.759 local terms energy: -126.431079 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -421.380556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.380556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.125592 (E_RNA) where: Base-Base interactions energy: -293.606 where: short stacking energy: -122.751 Base-Backbone interact. energy: -1.007 local terms energy: -127.512987 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -410.539011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.539011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.811601 (E_RNA) where: Base-Base interactions energy: -293.028 where: short stacking energy: -129.332 Base-Backbone interact. energy: -0.197 local terms energy: -117.586790 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -370.846481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.846481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.169383 (E_RNA) where: Base-Base interactions energy: -263.522 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.563 local terms energy: -107.084233 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -510.849455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.849455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.139330 (E_RNA) where: Base-Base interactions energy: -359.131 where: short stacking energy: -159.699 Base-Backbone interact. energy: -1.849 local terms energy: -150.159213 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -502.049436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.135315 (E_RNA) where: Base-Base interactions energy: -351.934 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.379 local terms energy: -149.821787 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -493.193661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.193661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.404595 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.404 local terms energy: -160.156196 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -482.347374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.347374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868606 (E_RNA) where: Base-Base interactions energy: -333.575 where: short stacking energy: -140.245 Base-Backbone interact. energy: -1.121 local terms energy: -148.172438 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -442.514110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.514110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.784753 (E_RNA) where: Base-Base interactions energy: -307.040 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.896 local terms energy: -134.848319 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -430.898422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.898422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.279668 (E_RNA) where: Base-Base interactions energy: -295.299 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.575 local terms energy: -135.405954 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -424.344176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.344176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.422099 (E_RNA) where: Base-Base interactions energy: -289.667 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.959 local terms energy: -133.796833 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -400.933835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.933835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.113882 (E_RNA) where: Base-Base interactions energy: -280.744 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.385 local terms energy: -119.984990 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -369.289085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.289085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554748 (E_RNA) where: Base-Base interactions energy: -262.985 where: short stacking energy: -95.418 Base-Backbone interact. energy: 3.514 local terms energy: -110.083731 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -418.584490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.584490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.056188 (E_RNA) where: Base-Base interactions energy: -303.534 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.598 local terms energy: -114.924417 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -507.496741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.496741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616745 (E_RNA) where: Base-Base interactions energy: -359.255 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.499 local terms energy: -147.862424 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -498.466751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.509372 (E_RNA) where: Base-Base interactions energy: -352.024 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.027 local terms energy: -146.458427 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -489.603069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.974698 (E_RNA) where: Base-Base interactions energy: -339.134 where: short stacking energy: -152.584 Base-Backbone interact. energy: 0.029 local terms energy: -150.868907 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -459.379394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.502120 (E_RNA) where: Base-Base interactions energy: -321.842 where: short stacking energy: -128.969 Base-Backbone interact. energy: -1.021 local terms energy: -136.639061 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -457.967574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.967574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.412865 (E_RNA) where: Base-Base interactions energy: -325.435 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.003 local terms energy: -132.975046 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -457.191272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.191272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.403598 (E_RNA) where: Base-Base interactions energy: -319.892 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.086 local terms energy: -137.425943 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -441.639451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.639451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.085689 (E_RNA) where: Base-Base interactions energy: -305.554 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.166 local terms energy: -136.365540 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -377.695853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.695853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.276777 (E_RNA) where: Base-Base interactions energy: -251.413 where: short stacking energy: -102.957 Base-Backbone interact. energy: 0.371 local terms energy: -127.234779 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -400.113787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.113787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.800478 (E_RNA) where: Base-Base interactions energy: -274.860 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.114 local terms energy: -125.826642 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -377.699049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.699049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.831472 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -111.492 Base-Backbone interact. energy: 0.560 local terms energy: -106.029867 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -509.882701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.882701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.946432 (E_RNA) where: Base-Base interactions energy: -345.018 where: short stacking energy: -144.681 Base-Backbone interact. energy: -1.600 local terms energy: -163.329030 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -493.557095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.557095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.104973 (E_RNA) where: Base-Base interactions energy: -333.870 where: short stacking energy: -143.399 Base-Backbone interact. energy: -1.417 local terms energy: -158.818506 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -486.419212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.419212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.726173 (E_RNA) where: Base-Base interactions energy: -341.452 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.269 local terms energy: -145.005113 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -458.110986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.110986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.670508 (E_RNA) where: Base-Base interactions energy: -319.053 where: short stacking energy: -137.885 Base-Backbone interact. energy: -0.101 local terms energy: -139.516404 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -462.665734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.665734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.918909 (E_RNA) where: Base-Base interactions energy: -331.526 where: short stacking energy: -129.321 Base-Backbone interact. energy: 0.220 local terms energy: -131.612952 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -440.846687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.846687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.352183 (E_RNA) where: Base-Base interactions energy: -303.526 where: short stacking energy: -122.499 Base-Backbone interact. energy: 0.903 local terms energy: -138.729550 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -430.207406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.207406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.413994 (E_RNA) where: Base-Base interactions energy: -291.380 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.736 local terms energy: -138.298068 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -384.570665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.570665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.998216 (E_RNA) where: Base-Base interactions energy: -267.827 where: short stacking energy: -110.858 Base-Backbone interact. energy: -1.312 local terms energy: -115.859577 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -378.449412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.449412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.782096 (E_RNA) where: Base-Base interactions energy: -256.708 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.301 local terms energy: -121.773429 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -394.596972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.596972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.229873 (E_RNA) where: Base-Base interactions energy: -278.876 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.412 local terms energy: -115.941947 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -497.348707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.348707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.696286 (E_RNA) where: Base-Base interactions energy: -339.757 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.582 local terms energy: -157.357724 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -495.284379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.284379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.300353 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.034 local terms energy: -156.528861 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -494.363406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.363406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.865007 (E_RNA) where: Base-Base interactions energy: -338.510 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.621 local terms energy: -155.733402 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -451.076217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.076217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.498711 (E_RNA) where: Base-Base interactions energy: -319.335 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.568 local terms energy: -131.595551 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -443.059141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.059141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.827481 (E_RNA) where: Base-Base interactions energy: -300.804 where: short stacking energy: -133.007 Base-Backbone interact. energy: -1.594 local terms energy: -141.429744 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -451.443080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.443080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.902522 (E_RNA) where: Base-Base interactions energy: -306.283 where: short stacking energy: -135.318 Base-Backbone interact. energy: -0.179 local terms energy: -145.440607 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -432.056428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.056428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.442269 (E_RNA) where: Base-Base interactions energy: -290.010 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.239 local terms energy: -142.192509 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -415.861011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.861011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.951537 (E_RNA) where: Base-Base interactions energy: -289.463 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.893 local terms energy: -125.595394 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -388.172471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.172471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.387087 (E_RNA) where: Base-Base interactions energy: -272.947 where: short stacking energy: -110.833 Base-Backbone interact. energy: -0.321 local terms energy: -115.119572 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -391.464841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.464841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.824000 (E_RNA) where: Base-Base interactions energy: -268.387 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.567 local terms energy: -123.870278 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -499.802123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.802123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.047925 (E_RNA) where: Base-Base interactions energy: -347.132 where: short stacking energy: -159.893 Base-Backbone interact. energy: -1.016 local terms energy: -151.900162 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -485.742662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.742662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.138052 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.226 local terms energy: -149.323806 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -489.059734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418691 (E_RNA) where: Base-Base interactions energy: -358.690 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.925 local terms energy: -129.803607 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -485.628174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.628174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.699620 (E_RNA) where: Base-Base interactions energy: -349.230 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.627 local terms energy: -135.842603 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -465.344006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.532437 (E_RNA) where: Base-Base interactions energy: -326.428 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.307 local terms energy: -138.797451 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -436.857300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.857300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.169102 (E_RNA) where: Base-Base interactions energy: -294.634 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.095 local terms energy: -142.440061 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -421.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.522236 (E_RNA) where: Base-Base interactions energy: -287.167 where: short stacking energy: -132.004 Base-Backbone interact. energy: 1.010 local terms energy: -136.366155 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -413.192057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.192057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.484705 (E_RNA) where: Base-Base interactions energy: -294.269 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.712 local terms energy: -118.503819 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -405.988782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.988782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.190547 (E_RNA) where: Base-Base interactions energy: -285.010 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.119 local terms energy: -121.061594 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -361.475362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.475362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.861803 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -95.616 Base-Backbone interact. energy: -0.006 local terms energy: -126.257506 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -507.295881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.295881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.335504 (E_RNA) where: Base-Base interactions energy: -350.617 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.341 local terms energy: -156.377391 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -488.888970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.888970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378349 (E_RNA) where: Base-Base interactions energy: -348.545 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.220 local terms energy: -140.614083 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -484.600594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.600594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.963912 (E_RNA) where: Base-Base interactions energy: -339.840 where: short stacking energy: -143.722 Base-Backbone interact. energy: 1.188 local terms energy: -146.311843 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -458.860413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.860413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447588 (E_RNA) where: Base-Base interactions energy: -331.614 where: short stacking energy: -140.772 Base-Backbone interact. energy: -0.885 local terms energy: -126.948871 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -470.199670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.199670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.248903 (E_RNA) where: Base-Base interactions energy: -338.577 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.260 local terms energy: -131.412327 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -444.891024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.891024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484562 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -135.368 Base-Backbone interact. energy: -0.473 local terms energy: -122.731471 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -430.139054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.139054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.544150 (E_RNA) where: Base-Base interactions energy: -301.340 where: short stacking energy: -129.481 Base-Backbone interact. energy: -0.163 local terms energy: -129.041649 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -393.133813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.133813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.030637 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -112.586 Base-Backbone interact. energy: -1.836 local terms energy: -126.363153 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -403.232779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.522469 (E_RNA) where: Base-Base interactions energy: -274.610 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.870 local terms energy: -128.042921 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -377.600441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.600441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.906083 (E_RNA) where: Base-Base interactions energy: -275.447 where: short stacking energy: -117.180 Base-Backbone interact. energy: 3.307 local terms energy: -105.766158 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -516.404388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.404388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797735 (E_RNA) where: Base-Base interactions energy: -355.950 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.455 local terms energy: -160.393162 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -484.916695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.916695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.170500 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.216 local terms energy: -150.249316 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -476.578251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.578251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.173530 (E_RNA) where: Base-Base interactions energy: -331.487 where: short stacking energy: -146.779 Base-Backbone interact. energy: -1.109 local terms energy: -144.577748 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -462.096777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.096777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.981782 (E_RNA) where: Base-Base interactions energy: -316.608 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.737 local terms energy: -145.636202 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -40.020 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -456.844851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.844851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.963446 (E_RNA) where: Base-Base interactions energy: -327.280 where: short stacking energy: -138.059 Base-Backbone interact. energy: -0.022 local terms energy: -129.661199 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -464.070149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.070149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.373624 (E_RNA) where: Base-Base interactions energy: -321.024 where: short stacking energy: -137.339 Base-Backbone interact. energy: 0.347 local terms energy: -143.696205 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -40.188 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -430.881401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.422763 (E_RNA) where: Base-Base interactions energy: -294.740 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.115 local terms energy: -136.567859 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -444.382482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.382482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.457006 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -126.966 Base-Backbone interact. energy: -1.399 local terms energy: -129.509070 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -405.612157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.612157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.948815 (E_RNA) where: Base-Base interactions energy: -290.340 where: short stacking energy: -118.593 Base-Backbone interact. energy: 2.762 local terms energy: -118.370737 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -378.348956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.570526 (E_RNA) where: Base-Base interactions energy: -275.553 where: short stacking energy: -116.353 Base-Backbone interact. energy: 1.810 local terms energy: -104.827725 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -501.379790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.379790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.443586 (E_RNA) where: Base-Base interactions energy: -344.778 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.409 local terms energy: -156.255766 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -491.129838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.129838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.626083 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.674 local terms energy: -151.999769 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -494.176516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.176516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.380753 (E_RNA) where: Base-Base interactions energy: -347.083 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.793 local terms energy: -146.504643 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -459.986472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.986472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.602223 (E_RNA) where: Base-Base interactions energy: -309.635 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.337 local terms energy: -150.629986 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -453.188580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.188580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.564174 (E_RNA) where: Base-Base interactions energy: -315.865 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.673 local terms energy: -137.026010 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -441.731375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.731375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.754651 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.297 local terms energy: -131.246765 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 1.023 (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: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -413.227354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.227354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.768332 (E_RNA) where: Base-Base interactions energy: -281.327 where: short stacking energy: -99.848 Base-Backbone interact. energy: 1.642 local terms energy: -134.083456 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -414.693459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.693459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.038924 (E_RNA) where: Base-Base interactions energy: -290.353 where: short stacking energy: -121.931 Base-Backbone interact. energy: -1.353 local terms energy: -123.332981 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -402.600290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.600290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.316208 (E_RNA) where: Base-Base interactions energy: -266.792 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.403 local terms energy: -136.120540 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -402.413087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.413087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.612345 (E_RNA) where: Base-Base interactions energy: -279.106 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.286 local terms energy: -123.219890 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -496.801710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.801710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.874896 (E_RNA) where: Base-Base interactions energy: -338.877 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.245 local terms energy: -157.752889 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -485.190112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.190112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.434198 (E_RNA) where: Base-Base interactions energy: -328.846 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.013 local terms energy: -156.574270 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -489.622915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.622915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.961040 (E_RNA) where: Base-Base interactions energy: -344.660 where: short stacking energy: -140.417 Base-Backbone interact. energy: -1.367 local terms energy: -143.933278 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -477.235064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.235064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.360460 (E_RNA) where: Base-Base interactions energy: -328.738 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.102 local terms energy: -148.519988 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -457.947591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.947591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.214543 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -135.868 Base-Backbone interact. energy: 2.484 local terms energy: -143.563989 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -445.134147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.134147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.470738 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -145.520 Base-Backbone interact. energy: 1.274 local terms energy: -131.995961 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -426.526153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.526153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.763211 (E_RNA) where: Base-Base interactions energy: -300.296 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.388 local terms energy: -126.079078 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -412.431991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.431991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.927981 (E_RNA) where: Base-Base interactions energy: -288.339 where: short stacking energy: -132.552 Base-Backbone interact. energy: -1.014 local terms energy: -123.575237 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -390.567719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.567719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.265339 (E_RNA) where: Base-Base interactions energy: -269.790 where: short stacking energy: -107.527 Base-Backbone interact. energy: -0.140 local terms energy: -121.334720 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -385.503514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.503514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.907212 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.197 local terms energy: -118.479808 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -506.167961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.167961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354754 (E_RNA) where: Base-Base interactions energy: -349.379 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.137 local terms energy: -156.838047 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -500.354188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.354188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612745 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.518 local terms energy: -150.924301 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -492.494865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.494865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.737380 (E_RNA) where: Base-Base interactions energy: -347.620 where: short stacking energy: -155.981 Base-Backbone interact. energy: -2.429 local terms energy: -142.689188 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -478.437932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.437932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.875861 (E_RNA) where: Base-Base interactions energy: -327.824 where: short stacking energy: -152.551 Base-Backbone interact. energy: -1.979 local terms energy: -149.073392 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -470.536660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.536660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.081662 (E_RNA) where: Base-Base interactions energy: -334.545 where: short stacking energy: -142.327 Base-Backbone interact. energy: 0.135 local terms energy: -136.671134 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -469.159235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.159235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.347757 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -146.590 Base-Backbone interact. energy: -1.128 local terms energy: -139.734450 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -446.026928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.026928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.342618 (E_RNA) where: Base-Base interactions energy: -295.262 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.152 local terms energy: -150.928805 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -421.662419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.662419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.342719 (E_RNA) where: Base-Base interactions energy: -294.189 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.281 local terms energy: -127.872770 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -359.601635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.064487 (E_RNA) where: Base-Base interactions energy: -246.087 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.400 local terms energy: -113.578090 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -380.055903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.055903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.160939 (E_RNA) where: Base-Base interactions energy: -261.580 where: short stacking energy: -103.685 Base-Backbone interact. energy: -0.064 local terms energy: -118.516841 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -508.923815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008625 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -151.069 Base-Backbone interact. energy: -1.016 local terms energy: -152.965716 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -495.962230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.962230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.027622 (E_RNA) where: Base-Base interactions energy: -340.086 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.979 local terms energy: -154.963087 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -474.723101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.723101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383287 (E_RNA) where: Base-Base interactions energy: -330.575 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.522 local terms energy: -144.286171 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -474.950488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.950488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267216 (E_RNA) where: Base-Base interactions energy: -331.856 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.860 local terms energy: -142.552072 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -467.329413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.329413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.522775 (E_RNA) where: Base-Base interactions energy: -322.784 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.181 local terms energy: -144.558060 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -476.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.998791 (E_RNA) where: Base-Base interactions energy: -331.556 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.895 local terms energy: -144.548127 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -432.486919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.486919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.032553 (E_RNA) where: Base-Base interactions energy: -306.183 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.571 local terms energy: -126.279432 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -405.141556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.141556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.766717 (E_RNA) where: Base-Base interactions energy: -288.856 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.394 local terms energy: -116.516906 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -388.429758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.429758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.699270 (E_RNA) where: Base-Base interactions energy: -271.763 where: short stacking energy: -114.740 Base-Backbone interact. energy: 0.079 local terms energy: -117.015060 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -385.558735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.558735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.437265 (E_RNA) where: Base-Base interactions energy: -264.121 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.666 local terms energy: -121.650320 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -506.580047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.580047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.732368 (E_RNA) where: Base-Base interactions energy: -349.899 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.292 local terms energy: -156.541465 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -492.311494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.311494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531228 (E_RNA) where: Base-Base interactions energy: -332.199 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.156 local terms energy: -160.176182 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -482.107546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.626183 (E_RNA) where: Base-Base interactions energy: -325.173 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.827 local terms energy: -156.625288 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -482.813637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.813637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.165942 (E_RNA) where: Base-Base interactions energy: -331.353 where: short stacking energy: -144.259 Base-Backbone interact. energy: -2.056 local terms energy: -149.757494 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -444.485160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.485160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.775648 (E_RNA) where: Base-Base interactions energy: -316.068 where: short stacking energy: -137.117 Base-Backbone interact. energy: 0.674 local terms energy: -129.382055 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -452.404549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.404549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.820158 (E_RNA) where: Base-Base interactions energy: -312.383 where: short stacking energy: -122.416 Base-Backbone interact. energy: -0.554 local terms energy: -139.883299 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -449.928575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.928575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.958437 (E_RNA) where: Base-Base interactions energy: -305.375 where: short stacking energy: -134.325 Base-Backbone interact. energy: -0.222 local terms energy: -144.360983 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -422.967421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.967421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.109355 (E_RNA) where: Base-Base interactions energy: -301.117 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.895 local terms energy: -121.097756 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -400.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.822590 (E_RNA) where: Base-Base interactions energy: -287.001 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.559 local terms energy: -113.263438 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -363.513815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.513815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.733368 (E_RNA) where: Base-Base interactions energy: -255.716 where: short stacking energy: -107.119 Base-Backbone interact. energy: -0.788 local terms energy: -107.229932 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -495.367805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.367805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620955 (E_RNA) where: Base-Base interactions energy: -341.803 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.717 local terms energy: -153.100987 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -493.091682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.091682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.127953 (E_RNA) where: Base-Base interactions energy: -346.021 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.153 local terms energy: -146.954179 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -489.057633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.057633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.349967 (E_RNA) where: Base-Base interactions energy: -349.627 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.939 local terms energy: -138.783714 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -486.846232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.846232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.941893 (E_RNA) where: Base-Base interactions energy: -337.977 where: short stacking energy: -148.068 Base-Backbone interact. energy: 0.637 local terms energy: -149.602416 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -455.130452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.130452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.546028 (E_RNA) where: Base-Base interactions energy: -314.139 where: short stacking energy: -130.659 Base-Backbone interact. energy: -0.721 local terms energy: -140.685800 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -437.424728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.424728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.621259 (E_RNA) where: Base-Base interactions energy: -310.820 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.178 local terms energy: -126.623209 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -442.125356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.349883 (E_RNA) where: Base-Base interactions energy: -307.817 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.247 local terms energy: -134.286651 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -414.612116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.612116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.030279 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -111.690 Base-Backbone interact. energy: -1.356 local terms energy: -128.432403 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -366.668648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.668648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.144516 (E_RNA) where: Base-Base interactions energy: -252.859 where: short stacking energy: -101.523 Base-Backbone interact. energy: 0.703 local terms energy: -114.987740 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -394.086606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.086606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027036 (E_RNA) where: Base-Base interactions energy: -288.781 where: short stacking energy: -116.840 Base-Backbone interact. energy: -0.659 local terms energy: -105.586776 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -513.610108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.725064 (E_RNA) where: Base-Base interactions energy: -357.224 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.344 local terms energy: -156.157059 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -492.815094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.815094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.951051 (E_RNA) where: Base-Base interactions energy: -350.274 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.118 local terms energy: -142.559093 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -480.856480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.856480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897301 (E_RNA) where: Base-Base interactions energy: -329.491 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.100 local terms energy: -151.305711 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -462.436248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.436248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.653953 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.121 local terms energy: -138.627924 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -477.585101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.585101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.224297 (E_RNA) where: Base-Base interactions energy: -334.446 where: short stacking energy: -143.151 Base-Backbone interact. energy: -0.113 local terms energy: -143.665672 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -444.588214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.588214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.198415 (E_RNA) where: Base-Base interactions energy: -302.820 where: short stacking energy: -137.155 Base-Backbone interact. energy: 2.272 local terms energy: -144.649813 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -407.628706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.628706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.971147 (E_RNA) where: Base-Base interactions energy: -281.494 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.336 local terms energy: -126.141256 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -426.628527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.628527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.156489 (E_RNA) where: Base-Base interactions energy: -295.139 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.393 local terms energy: -131.624524 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -385.267985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.267985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.447743 (E_RNA) where: Base-Base interactions energy: -276.512 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.596 local terms energy: -108.340121 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -360.460226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.460226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.537985 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -101.267 Base-Backbone interact. energy: -1.517 local terms energy: -99.555539 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -527.217755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.217755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.329355 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -159.425 Base-Backbone interact. energy: -1.073 local terms energy: -166.997144 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -506.031592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.069999 (E_RNA) where: Base-Base interactions energy: -355.415 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.411 local terms energy: -150.244392 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -494.524018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.524018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.531671 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.095 local terms energy: -143.222270 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -469.868261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.868261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.310316 (E_RNA) where: Base-Base interactions energy: -330.140 where: short stacking energy: -141.221 Base-Backbone interact. energy: 4.107 local terms energy: -144.276758 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -463.677640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.677640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.177559 (E_RNA) where: Base-Base interactions energy: -334.264 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.171 local terms energy: -129.742290 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -447.988534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.988534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353592 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.237 local terms energy: -140.660685 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -452.587608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.587608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.863231 (E_RNA) where: Base-Base interactions energy: -312.202 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.240 local terms energy: -140.421982 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -420.994153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.994153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.617187 (E_RNA) where: Base-Base interactions energy: -287.558 where: short stacking energy: -132.371 Base-Backbone interact. energy: -1.543 local terms energy: -132.515630 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -368.345168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.345168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.483019 (E_RNA) where: Base-Base interactions energy: -262.360 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.290 local terms energy: -105.833038 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -381.137976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.137976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.423953 (E_RNA) where: Base-Base interactions energy: -259.701 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.439 local terms energy: -121.284028 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -519.251564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.251564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.294537 (E_RNA) where: Base-Base interactions energy: -351.087 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.715 local terms energy: -167.492328 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -488.563775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.883749 (E_RNA) where: Base-Base interactions energy: -342.625 where: short stacking energy: -149.003 Base-Backbone interact. energy: 1.869 local terms energy: -148.127870 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -482.949876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.949876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.095922 (E_RNA) where: Base-Base interactions energy: -324.569 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.245 local terms energy: -158.282156 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -473.249291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.249291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.275014 (E_RNA) where: Base-Base interactions energy: -336.248 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.464 local terms energy: -136.562621 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -450.900047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.900047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.046754 (E_RNA) where: Base-Base interactions energy: -321.046 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.290 local terms energy: -129.711421 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -453.514933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.514933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.644383 (E_RNA) where: Base-Base interactions energy: -322.008 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.380 local terms energy: -131.255767 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -442.415222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.415222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.617711 (E_RNA) where: Base-Base interactions energy: -303.956 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.937 local terms energy: -137.724993 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -389.979864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.979864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.007538 (E_RNA) where: Base-Base interactions energy: -276.063 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.358 local terms energy: -113.586758 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -383.188619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.188619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495690 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -103.289 Base-Backbone interact. energy: -0.385 local terms energy: -121.670184 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -374.864464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.864464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.944486 (E_RNA) where: Base-Base interactions energy: -265.412 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.917 local terms energy: -109.615905 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -505.721257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.721257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.951740 (E_RNA) where: Base-Base interactions energy: -356.222 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.910 local terms energy: -148.820047 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -505.185614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.185614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.694781 (E_RNA) where: Base-Base interactions energy: -346.118 where: short stacking energy: -146.987 Base-Backbone interact. energy: -2.336 local terms energy: -157.240897 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -503.471585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.471585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.617972 (E_RNA) where: Base-Base interactions energy: -341.835 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.165 local terms energy: -161.617431 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -472.220986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.220986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.829920 (E_RNA) where: Base-Base interactions energy: -323.559 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.817 local terms energy: -148.453291 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -476.674711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.674711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090123 (E_RNA) where: Base-Base interactions energy: -338.504 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.105 local terms energy: -138.480263 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -439.583561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.583561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.709122 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -129.208 Base-Backbone interact. energy: 0.235 local terms energy: -132.182146 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -430.396610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.396610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.984754 (E_RNA) where: Base-Base interactions energy: -299.183 where: short stacking energy: -139.975 Base-Backbone interact. energy: -1.071 local terms energy: -130.731038 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.588 (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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -379.901853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.901853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.970792 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -103.491 Base-Backbone interact. energy: -0.427 local terms energy: -122.355675 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -374.024060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.024060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.399357 (E_RNA) where: Base-Base interactions energy: -258.898 where: short stacking energy: -103.008 Base-Backbone interact. energy: -0.296 local terms energy: -115.205334 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -376.959650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.356020 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.941 local terms energy: -115.919747 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -506.554037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.554037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.956022 (E_RNA) where: Base-Base interactions energy: -342.948 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.110 local terms energy: -163.898330 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -508.916664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.916664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.011962 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -156.147 Base-Backbone interact. energy: 0.271 local terms energy: -159.443997 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -495.343374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.343374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.644216 (E_RNA) where: Base-Base interactions energy: -335.079 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.358 local terms energy: -160.206736 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -481.444163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.444163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.601139 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.684 local terms energy: -157.138276 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -472.177573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.177573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.268890 (E_RNA) where: Base-Base interactions energy: -334.990 where: short stacking energy: -121.707 Base-Backbone interact. energy: -1.723 local terms energy: -135.556349 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -441.363064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.363064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.073548 (E_RNA) where: Base-Base interactions energy: -314.553 where: short stacking energy: -124.687 Base-Backbone interact. energy: -0.365 local terms energy: -127.156199 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -439.530809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.530809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.017901 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.082 local terms energy: -139.250693 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -398.637414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.637414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.963031 (E_RNA) where: Base-Base interactions energy: -279.986 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.227 local terms energy: -118.750034 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -382.073092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.073092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.424300 (E_RNA) where: Base-Base interactions energy: -268.424 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.315 local terms energy: -113.685180 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -373.667397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.667397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.912175 (E_RNA) where: Base-Base interactions energy: -246.190 where: short stacking energy: -85.329 Base-Backbone interact. energy: -0.797 local terms energy: -126.924522 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -510.021757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.021757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.147805 (E_RNA) where: Base-Base interactions energy: -354.167 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.239 local terms energy: -155.741079 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -495.156056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.156056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.247658 (E_RNA) where: Base-Base interactions energy: -339.104 where: short stacking energy: -144.725 Base-Backbone interact. energy: -1.544 local terms energy: -154.599062 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -491.552941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.552941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.676240 (E_RNA) where: Base-Base interactions energy: -346.459 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.207 local terms energy: -145.010048 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -462.637540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.637540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199229 (E_RNA) where: Base-Base interactions energy: -320.767 where: short stacking energy: -136.484 Base-Backbone interact. energy: -1.197 local terms energy: -141.235175 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -462.498216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.498216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.878238 (E_RNA) where: Base-Base interactions energy: -327.363 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.464 local terms energy: -135.051750 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -447.734209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.734209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.350831 (E_RNA) where: Base-Base interactions energy: -309.648 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.292 local terms energy: -138.410648 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -426.907047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.907047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.082606 (E_RNA) where: Base-Base interactions energy: -291.157 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.288 local terms energy: -135.637957 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -398.890040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.890040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.171486 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -106.243 Base-Backbone interact. energy: 0.760 local terms energy: -137.347195 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -401.367167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.367167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.670399 (E_RNA) where: Base-Base interactions energy: -280.508 where: short stacking energy: -117.985 Base-Backbone interact. energy: -1.171 local terms energy: -119.991504 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -379.768945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.768945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.839094 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -111.076 Base-Backbone interact. energy: -1.298 local terms energy: -111.350321 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -510.813238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.813238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.374910 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.500 local terms energy: -159.994925 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -491.765567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.765567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.103954 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.417 local terms energy: -144.437149 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -482.054657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.054657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.641630 (E_RNA) where: Base-Base interactions energy: -331.200 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.021 local terms energy: -151.420898 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -465.371948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.371948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.522447 (E_RNA) where: Base-Base interactions energy: -321.962 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.169 local terms energy: -143.391714 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -461.919883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.919883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.010682 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.631 local terms energy: -150.438612 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -462.679745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.351254 (E_RNA) where: Base-Base interactions energy: -330.033 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.865 local terms energy: -132.453377 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -425.347331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.347331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.542815 (E_RNA) where: Base-Base interactions energy: -296.483 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.331 local terms energy: -128.728985 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -426.095607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.095607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.478975 (E_RNA) where: Base-Base interactions energy: -298.047 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.543 local terms energy: -127.888652 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -403.436359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.436359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.527728 (E_RNA) where: Base-Base interactions energy: -281.842 where: short stacking energy: -118.198 Base-Backbone interact. energy: -1.448 local terms energy: -120.237762 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -378.245885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941541 (E_RNA) where: Base-Base interactions energy: -259.847 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.354 local terms energy: -118.740924 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -509.783051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.783051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632487 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.430 local terms energy: -159.416160 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -490.368695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.368695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.414655 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.133 local terms energy: -150.759177 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -492.988753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.988753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.177857 (E_RNA) where: Base-Base interactions energy: -340.895 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.068 local terms energy: -152.215275 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -464.621050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.621050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.174157 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -128.034 Base-Backbone interact. energy: -1.222 local terms energy: -129.278786 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -460.141922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.141922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.295947 (E_RNA) where: Base-Base interactions energy: -310.134 where: short stacking energy: -135.465 Base-Backbone interact. energy: -0.857 local terms energy: -149.304600 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -452.460712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.460712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.722953 (E_RNA) where: Base-Base interactions energy: -311.375 where: short stacking energy: -143.353 Base-Backbone interact. energy: -1.099 local terms energy: -140.249142 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -434.972702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.972702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.045877 (E_RNA) where: Base-Base interactions energy: -310.622 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.689 local terms energy: -124.735581 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -433.241527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.241527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.304104 (E_RNA) where: Base-Base interactions energy: -294.769 where: short stacking energy: -128.581 Base-Backbone interact. energy: -0.004 local terms energy: -138.531614 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -377.751961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.751961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.864064 (E_RNA) where: Base-Base interactions energy: -266.995 where: short stacking energy: -104.113 Base-Backbone interact. energy: -0.438 local terms energy: -110.430866 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -377.054504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.054504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.523949 (E_RNA) where: Base-Base interactions energy: -268.601 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.447 local terms energy: -108.475896 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -504.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.141675 (E_RNA) where: Base-Base interactions energy: -350.024 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.228 local terms energy: -153.889726 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -492.008403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.008403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.031345 (E_RNA) where: Base-Base interactions energy: -341.188 where: short stacking energy: -146.233 Base-Backbone interact. energy: -1.194 local terms energy: -149.648800 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.023 (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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -489.560029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.560029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.600398 (E_RNA) where: Base-Base interactions energy: -341.707 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.023 local terms energy: -147.870206 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -477.495166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.860724 (E_RNA) where: Base-Base interactions energy: -330.778 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.207 local terms energy: -146.875414 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -435.875880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.875880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.066908 (E_RNA) where: Base-Base interactions energy: -307.085 where: short stacking energy: -122.011 Base-Backbone interact. energy: 3.068 local terms energy: -132.050229 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -450.762782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.762782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.023504 (E_RNA) where: Base-Base interactions energy: -306.721 where: short stacking energy: -134.131 Base-Backbone interact. energy: -1.162 local terms energy: -143.140647 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -424.922609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.922609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.390383 (E_RNA) where: Base-Base interactions energy: -291.091 where: short stacking energy: -114.976 Base-Backbone interact. energy: 0.520 local terms energy: -134.819193 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -35.067 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: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -383.886770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.886770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.264121 (E_RNA) where: Base-Base interactions energy: -262.258 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.672 local terms energy: -121.334016 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -398.046337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.046337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.474509 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -108.730 Base-Backbone interact. energy: -0.295 local terms energy: -134.749960 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -373.070764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409033 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -104.639 Base-Backbone interact. energy: -1.043 local terms energy: -121.248563 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -503.492223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.991081 (E_RNA) where: Base-Base interactions energy: -346.086 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.067 local terms energy: -157.838131 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -489.866722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.013281 (E_RNA) where: Base-Base interactions energy: -342.310 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.159 local terms energy: -147.544236 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -494.033543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.033543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.134074 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.598 local terms energy: -142.472959 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -480.369690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.369690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703193 (E_RNA) where: Base-Base interactions energy: -330.943 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.656 local terms energy: -149.104087 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -432.264106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.264106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.428057 (E_RNA) where: Base-Base interactions energy: -308.934 where: short stacking energy: -125.317 Base-Backbone interact. energy: -1.198 local terms energy: -122.295934 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -438.191319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.191319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.729511 (E_RNA) where: Base-Base interactions energy: -304.145 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.102 local terms energy: -134.482629 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -407.056672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.056672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.781744 (E_RNA) where: Base-Base interactions energy: -283.809 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.043 local terms energy: -123.929946 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -393.915416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.915416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.217400 (E_RNA) where: Base-Base interactions energy: -257.052 where: short stacking energy: -119.871 Base-Backbone interact. energy: -0.176 local terms energy: -136.989083 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -391.656439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.656439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.929854 (E_RNA) where: Base-Base interactions energy: -273.047 where: short stacking energy: -110.253 Base-Backbone interact. energy: -0.346 local terms energy: -118.536867 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -375.767377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.767377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.965799 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.654 local terms energy: -119.117499 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -499.364790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551660 (E_RNA) where: Base-Base interactions energy: -344.519 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.603 local terms energy: -154.430299 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -496.613418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.613418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.998918 (E_RNA) where: Base-Base interactions energy: -347.309 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.407 local terms energy: -149.283020 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -470.987639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.987639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.668320 (E_RNA) where: Base-Base interactions energy: -328.115 where: short stacking energy: -143.460 Base-Backbone interact. energy: -1.538 local terms energy: -142.015126 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -42.274 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -449.579414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.579414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.637636 (E_RNA) where: Base-Base interactions energy: -306.410 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.922 local terms energy: -142.306306 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -461.057891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.057891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.399926 (E_RNA) where: Base-Base interactions energy: -326.586 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.185 local terms energy: -134.628448 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -423.218677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.218677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.402771 (E_RNA) where: Base-Base interactions energy: -297.114 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.630 local terms energy: -125.658889 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -419.282236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.282236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.515077 (E_RNA) where: Base-Base interactions energy: -306.897 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.691 local terms energy: -111.927004 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -380.237001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.237001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.555750 (E_RNA) where: Base-Base interactions energy: -261.845 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.560 local terms energy: -118.150541 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -405.315521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.315521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.559010 (E_RNA) where: Base-Base interactions energy: -285.224 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.293 local terms energy: -120.042226 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -389.292648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.706775 (E_RNA) where: Base-Base interactions energy: -263.746 where: short stacking energy: -107.839 Base-Backbone interact. energy: -0.053 local terms energy: -125.907505 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -506.544063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.876636 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -156.258 Base-Backbone interact. energy: 0.624 local terms energy: -147.902422 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -494.415202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.415202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.621528 (E_RNA) where: Base-Base interactions energy: -336.127 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.193 local terms energy: -158.301392 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -469.249931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.249931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.408362 (E_RNA) where: Base-Base interactions energy: -325.710 where: short stacking energy: -136.696 Base-Backbone interact. energy: -0.966 local terms energy: -142.732414 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -463.587115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.587115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.886370 (E_RNA) where: Base-Base interactions energy: -321.102 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.447 local terms energy: -142.337521 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -465.505146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.673836 (E_RNA) where: Base-Base interactions energy: -325.979 where: short stacking energy: -131.552 Base-Backbone interact. energy: 0.133 local terms energy: -139.827993 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -429.877644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.877644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.052112 (E_RNA) where: Base-Base interactions energy: -297.349 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.067 local terms energy: -132.635908 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -409.151632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.151632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.890820 (E_RNA) where: Base-Base interactions energy: -285.585 where: short stacking energy: -128.557 Base-Backbone interact. energy: 0.577 local terms energy: -124.883130 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -429.552911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.552911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.634538 (E_RNA) where: Base-Base interactions energy: -298.344 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.153 local terms energy: -131.138196 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -417.803719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.803719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.107558 (E_RNA) where: Base-Base interactions energy: -290.775 where: short stacking energy: -117.636 Base-Backbone interact. energy: 2.251 local terms energy: -129.583640 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -380.978312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.978312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.368625 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.841 local terms energy: -124.840330 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -510.719500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.719500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566826 (E_RNA) where: Base-Base interactions energy: -355.328 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.164 local terms energy: -156.074744 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -510.678319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.678319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.113907 (E_RNA) where: Base-Base interactions energy: -346.914 where: short stacking energy: -154.906 Base-Backbone interact. energy: -1.397 local terms energy: -162.803491 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -490.192814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.346000 (E_RNA) where: Base-Base interactions energy: -344.009 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.042 local terms energy: -146.294363 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -489.297231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.297231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.879488 (E_RNA) where: Base-Base interactions energy: -338.313 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.062 local terms energy: -151.504380 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -459.532702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.532702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.263664 (E_RNA) where: Base-Base interactions energy: -314.047 where: short stacking energy: -136.017 Base-Backbone interact. energy: -1.800 local terms energy: -144.417179 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -400.467545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.467545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.860213 (E_RNA) where: Base-Base interactions energy: -281.309 where: short stacking energy: -121.573 Base-Backbone interact. energy: 2.441 local terms energy: -121.992938 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -398.051384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.051384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.847303 (E_RNA) where: Base-Base interactions energy: -271.799 where: short stacking energy: -100.838 Base-Backbone interact. energy: 0.444 local terms energy: -127.491794 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -413.245007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.245007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.472804 (E_RNA) where: Base-Base interactions energy: -295.928 where: short stacking energy: -132.517 Base-Backbone interact. energy: -0.228 local terms energy: -117.316856 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -386.940439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.940439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.001183 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.260 local terms energy: -119.987642 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -390.034616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.150740 (E_RNA) where: Base-Base interactions energy: -272.571 where: short stacking energy: -127.524 Base-Backbone interact. energy: -0.080 local terms energy: -117.499876 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -511.596005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.596005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047240 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.739 local terms energy: -157.680909 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -497.994967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.994967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.744601 (E_RNA) where: Base-Base interactions energy: -348.281 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.336 local terms energy: -150.128301 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -501.002685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.418157 (E_RNA) where: Base-Base interactions energy: -342.852 where: short stacking energy: -147.293 Base-Backbone interact. energy: -1.703 local terms energy: -156.862656 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -483.184441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.184441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.372026 (E_RNA) where: Base-Base interactions energy: -349.449 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.615 local terms energy: -133.307521 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -459.810962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.862473 (E_RNA) where: Base-Base interactions energy: -334.405 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.367 local terms energy: -125.091133 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -421.497451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.497451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.918570 (E_RNA) where: Base-Base interactions energy: -290.349 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.309 local terms energy: -131.260336 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -416.442198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.442198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.649624 (E_RNA) where: Base-Base interactions energy: -297.665 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.423 local terms energy: -118.561401 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -392.952390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.952390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.148259 (E_RNA) where: Base-Base interactions energy: -264.300 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.109 local terms energy: -128.738562 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -383.171509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.171509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.615848 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.766 local terms energy: -108.231090 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -364.529736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.529736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818576 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -106.662 Base-Backbone interact. energy: 0.037 local terms energy: -106.227468 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -511.206596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.206596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.546020 (E_RNA) where: Base-Base interactions energy: -341.143 where: short stacking energy: -153.937 Base-Backbone interact. energy: -1.303 local terms energy: -169.099900 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -496.546469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.546469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.950063 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -142.443 Base-Backbone interact. energy: -1.786 local terms energy: -154.919996 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -483.000611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.537530 (E_RNA) where: Base-Base interactions energy: -351.127 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.919 local terms energy: -131.491423 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -475.276521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.276521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643607 (E_RNA) where: Base-Base interactions energy: -328.236 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.101 local terms energy: -147.306938 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -461.166698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.166698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.635047 (E_RNA) where: Base-Base interactions energy: -310.690 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.273 local terms energy: -150.672401 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -459.373062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.373062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.763606 (E_RNA) where: Base-Base interactions energy: -306.761 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.842 local terms energy: -152.160634 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -424.123713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.123713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.298239 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -123.392 Base-Backbone interact. energy: -0.038 local terms energy: -129.704685 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -404.494051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.494051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.966740 (E_RNA) where: Base-Base interactions energy: -282.051 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.049 local terms energy: -122.867115 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -388.001911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.001911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.806994 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.062 local terms energy: -119.334052 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -377.794768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.794768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.159119 (E_RNA) where: Base-Base interactions energy: -266.899 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.460 local terms energy: -110.799795 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -512.735752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.084437 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.309 local terms energy: -156.824167 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -500.945574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.945574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.531958 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -156.109 Base-Backbone interact. energy: -2.883 local terms energy: -158.417917 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -503.854026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.854026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.415861 (E_RNA) where: Base-Base interactions energy: -346.873 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.851 local terms energy: -156.691586 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -475.439363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.439363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.559109 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -145.694 Base-Backbone interact. energy: 1.756 local terms energy: -142.223582 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -468.874223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.178975 (E_RNA) where: Base-Base interactions energy: -336.473 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.082 local terms energy: -132.624064 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -462.355712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.355712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.236155 (E_RNA) where: Base-Base interactions energy: -318.762 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.327 local terms energy: -144.146635 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -406.625022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.625022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.778700 (E_RNA) where: Base-Base interactions energy: -278.529 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.970 local terms energy: -127.280010 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -427.526018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.526018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.755270 (E_RNA) where: Base-Base interactions energy: -289.751 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.504 local terms energy: -137.499660 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -381.443930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.443930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.917275 (E_RNA) where: Base-Base interactions energy: -275.136 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.371 local terms energy: -106.410409 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -386.192412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.425832 (E_RNA) where: Base-Base interactions energy: -264.918 where: short stacking energy: -107.497 Base-Backbone interact. energy: -0.687 local terms energy: -120.820964 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -505.366725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865777 (E_RNA) where: Base-Base interactions energy: -346.938 where: short stacking energy: -148.019 Base-Backbone interact. energy: -1.233 local terms energy: -157.695023 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -489.513235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.513235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.825762 (E_RNA) where: Base-Base interactions energy: -337.255 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.136 local terms energy: -152.434594 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -477.985470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.235372 (E_RNA) where: Base-Base interactions energy: -335.012 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.185 local terms energy: -143.038213 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -480.335212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.335212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.749304 (E_RNA) where: Base-Base interactions energy: -328.268 where: short stacking energy: -142.267 Base-Backbone interact. energy: -1.679 local terms energy: -150.801774 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -473.332995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.332995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.805368 (E_RNA) where: Base-Base interactions energy: -321.186 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.800 local terms energy: -151.819354 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -434.909739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.909739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.384091 (E_RNA) where: Base-Base interactions energy: -300.616 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.715 local terms energy: -134.053023 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -399.785372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.785372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.952573 (E_RNA) where: Base-Base interactions energy: -281.966 where: short stacking energy: -119.686 Base-Backbone interact. energy: -0.156 local terms energy: -117.831159 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -405.532137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.532137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.670415 (E_RNA) where: Base-Base interactions energy: -276.618 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.209 local terms energy: -128.843917 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -393.044253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.044253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.197178 (E_RNA) where: Base-Base interactions energy: -275.407 where: short stacking energy: -107.113 Base-Backbone interact. energy: 1.319 local terms energy: -119.109791 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -385.098449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.098449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.184102 (E_RNA) where: Base-Base interactions energy: -267.397 where: short stacking energy: -112.749 Base-Backbone interact. energy: -0.081 local terms energy: -117.706263 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -499.147806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.147806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927092 (E_RNA) where: Base-Base interactions energy: -340.390 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.227 local terms energy: -159.310276 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -506.391695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.391695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.600154 (E_RNA) where: Base-Base interactions energy: -345.568 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.726 local terms energy: -160.306399 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -489.307477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.307477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.375644 (E_RNA) where: Base-Base interactions energy: -342.519 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.695 local terms energy: -146.161463 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -467.698935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.698935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.205963 (E_RNA) where: Base-Base interactions energy: -329.148 where: short stacking energy: -149.167 Base-Backbone interact. energy: 0.308 local terms energy: -139.366148 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -468.560174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.560174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.682749 (E_RNA) where: Base-Base interactions energy: -324.066 where: short stacking energy: -140.988 Base-Backbone interact. energy: 0.020 local terms energy: -144.637129 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -448.749511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.749511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.998533 (E_RNA) where: Base-Base interactions energy: -307.091 where: short stacking energy: -139.123 Base-Backbone interact. energy: -1.065 local terms energy: -140.841828 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -410.880643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.880643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.668876 (E_RNA) where: Base-Base interactions energy: -278.641 where: short stacking energy: -115.466 Base-Backbone interact. energy: 1.060 local terms energy: -134.087627 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -394.721132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.721132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.199295 (E_RNA) where: Base-Base interactions energy: -270.214 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.850 local terms energy: -124.134903 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -388.265065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.265065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.899924 (E_RNA) where: Base-Base interactions energy: -271.363 where: short stacking energy: -99.859 Base-Backbone interact. energy: -1.235 local terms energy: -116.301639 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -380.639305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.639305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.262081 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -101.087 Base-Backbone interact. energy: 0.880 local terms energy: -114.323457 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -511.212989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.212989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236672 (E_RNA) where: Base-Base interactions energy: -345.585 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.015 local terms energy: -165.636206 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -509.872843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.105705 (E_RNA) where: Base-Base interactions energy: -353.700 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.101 local terms energy: -156.305533 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -484.799244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.799244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.339533 (E_RNA) where: Base-Base interactions energy: -346.440 where: short stacking energy: -141.132 Base-Backbone interact. energy: 0.184 local terms energy: -139.084319 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -471.928138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.928138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.038524 (E_RNA) where: Base-Base interactions energy: -329.710 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.890 local terms energy: -141.438708 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -455.002513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.002513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.388268 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.549 local terms energy: -137.483383 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -426.214453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.214453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.507280 (E_RNA) where: Base-Base interactions energy: -281.844 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.075 local terms energy: -144.588518 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -421.068587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.068587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.879089 (E_RNA) where: Base-Base interactions energy: -293.003 where: short stacking energy: -132.477 Base-Backbone interact. energy: -0.057 local terms energy: -128.819359 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -386.931212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.931212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.087905 (E_RNA) where: Base-Base interactions energy: -261.735 where: short stacking energy: -113.219 Base-Backbone interact. energy: 0.761 local terms energy: -126.113798 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -399.611743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.611743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.169673 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.760 local terms energy: -120.723027 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -28.050 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -398.863509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.863509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.965168 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.173 local terms energy: -119.359430 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -495.305454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.535209 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.836 local terms energy: -153.002578 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -506.529282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.529282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825072 (E_RNA) where: Base-Base interactions energy: -347.194 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.834 local terms energy: -158.796978 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -496.045047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.045047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.869161 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.783 local terms energy: -154.836758 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -477.249047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.249047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.286367 (E_RNA) where: Base-Base interactions energy: -337.004 where: short stacking energy: -132.279 Base-Backbone interact. energy: 0.223 local terms energy: -140.504890 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -469.925617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.925617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.327756 (E_RNA) where: Base-Base interactions energy: -321.837 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.043 local terms energy: -148.446978 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -442.268416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.268416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.903103 (E_RNA) where: Base-Base interactions energy: -297.521 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.436 local terms energy: -144.947039 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -416.235759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.235759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.155846 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.067 local terms energy: -144.225379 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -407.136748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.136748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.152460 (E_RNA) where: Base-Base interactions energy: -280.718 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.699 local terms energy: -125.735875 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -368.607680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.607680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.840153 (E_RNA) where: Base-Base interactions energy: -258.973 where: short stacking energy: -101.622 Base-Backbone interact. energy: -1.586 local terms energy: -108.280897 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -385.223844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.479543 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.411 local terms energy: -128.741507 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -507.843601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.843601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128686 (E_RNA) where: Base-Base interactions energy: -361.217 where: short stacking energy: -154.456 Base-Backbone interact. energy: 1.062 local terms energy: -147.973937 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -510.355706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.355706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.461970 (E_RNA) where: Base-Base interactions energy: -346.917 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.061 local terms energy: -163.483326 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -474.397333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.397333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.675586 (E_RNA) where: Base-Base interactions energy: -333.761 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.381 local terms energy: -140.533538 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -485.810025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.894353 (E_RNA) where: Base-Base interactions energy: -340.685 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.768 local terms energy: -144.441250 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -458.443364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.443364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.003419 (E_RNA) where: Base-Base interactions energy: -310.426 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.105 local terms energy: -148.472897 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -431.059244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.059244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.665963 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.298 local terms energy: -126.220326 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -414.612183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.612183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.851293 (E_RNA) where: Base-Base interactions energy: -284.704 where: short stacking energy: -116.002 Base-Backbone interact. energy: -0.920 local terms energy: -129.227617 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -386.111992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.111992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.205118 (E_RNA) where: Base-Base interactions energy: -274.296 where: short stacking energy: -99.723 Base-Backbone interact. energy: -0.980 local terms energy: -110.929399 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -385.596727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.141597 (E_RNA) where: Base-Base interactions energy: -262.360 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.151 local terms energy: -123.630696 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -375.887290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.887290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.109105 (E_RNA) where: Base-Base interactions energy: -274.608 where: short stacking energy: -106.277 Base-Backbone interact. energy: -0.538 local terms energy: -100.962925 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -512.832045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.017819 (E_RNA) where: Base-Base interactions energy: -348.961 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.745 local terms energy: -163.312327 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -512.995225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.995225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666693 (E_RNA) where: Base-Base interactions energy: -350.994 where: short stacking energy: -153.626 Base-Backbone interact. energy: -1.473 local terms energy: -161.199739 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -44.387 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -480.917040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.917040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.991047 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -144.392 Base-Backbone interact. energy: 0.215 local terms energy: -157.227498 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -468.363017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.363017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.878900 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.167 local terms energy: -142.933618 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -471.098780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.098780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.180423 (E_RNA) where: Base-Base interactions energy: -320.194 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.029 local terms energy: -150.957141 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -437.822509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.822509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.353774 (E_RNA) where: Base-Base interactions energy: -318.662 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.304 local terms energy: -119.388015 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -407.700305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.700305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.043271 (E_RNA) where: Base-Base interactions energy: -278.009 where: short stacking energy: -124.951 Base-Backbone interact. energy: -0.225 local terms energy: -129.809305 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -387.094448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297185 (E_RNA) where: Base-Base interactions energy: -275.323 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.469 local terms energy: -111.505084 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -372.944505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.944505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.299003 (E_RNA) where: Base-Base interactions energy: -263.419 where: short stacking energy: -109.180 Base-Backbone interact. energy: 0.331 local terms energy: -110.210620 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -383.889811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.889811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.719733 (E_RNA) where: Base-Base interactions energy: -269.732 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.247 local terms energy: -114.740504 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -520.195822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.195822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.692314 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.467 local terms energy: -167.628100 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -505.297208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.297208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.422629 (E_RNA) where: Base-Base interactions energy: -347.734 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.247 local terms energy: -157.441969 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -474.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.981393 (E_RNA) where: Base-Base interactions energy: -324.143 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.703 local terms energy: -150.135259 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -482.001684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038996 (E_RNA) where: Base-Base interactions energy: -327.473 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.192 local terms energy: -154.373578 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -473.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.001767 (E_RNA) where: Base-Base interactions energy: -339.662 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.107 local terms energy: -134.232903 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -401.820133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.820133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.043956 (E_RNA) where: Base-Base interactions energy: -272.663 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.071 local terms energy: -129.310573 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -427.599761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.599761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.722084 (E_RNA) where: Base-Base interactions energy: -291.659 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.443 local terms energy: -135.619549 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -403.350649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.350649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.952659 (E_RNA) where: Base-Base interactions energy: -283.703 where: short stacking energy: -119.605 Base-Backbone interact. energy: -1.987 local terms energy: -118.263151 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -385.138280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.138280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.406437 (E_RNA) where: Base-Base interactions energy: -273.667 where: short stacking energy: -107.595 Base-Backbone interact. energy: -0.266 local terms energy: -111.473392 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -382.761243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.761243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.975278 (E_RNA) where: Base-Base interactions energy: -279.298 where: short stacking energy: -110.936 Base-Backbone interact. energy: -0.542 local terms energy: -103.134799 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -509.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.784355 (E_RNA) where: Base-Base interactions energy: -362.752 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.208 local terms energy: -146.824561 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -492.701971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.701971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.732601 (E_RNA) where: Base-Base interactions energy: -340.604 where: short stacking energy: -133.826 Base-Backbone interact. energy: 1.428 local terms energy: -153.556967 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -487.470768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.470768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.048125 (E_RNA) where: Base-Base interactions energy: -339.219 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.308 local terms energy: -148.521944 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -477.707335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.707335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986166 (E_RNA) where: Base-Base interactions energy: -333.080 where: short stacking energy: -133.367 Base-Backbone interact. energy: -1.277 local terms energy: -143.629302 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -471.556301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.556301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.677473 (E_RNA) where: Base-Base interactions energy: -322.695 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.407 local terms energy: -148.575707 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -439.261706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.261706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.917305 (E_RNA) where: Base-Base interactions energy: -305.050 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.585 local terms energy: -134.282752 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -397.301895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.301895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.823905 (E_RNA) where: Base-Base interactions energy: -268.015 where: short stacking energy: -115.337 Base-Backbone interact. energy: -0.255 local terms energy: -129.554052 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -421.015519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.015519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.439762 (E_RNA) where: Base-Base interactions energy: -297.073 where: short stacking energy: -125.598 Base-Backbone interact. energy: -0.148 local terms energy: -124.219159 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -398.404986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.404986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.153115 (E_RNA) where: Base-Base interactions energy: -275.413 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.212 local terms energy: -123.527418 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.748 (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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -373.787072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.787072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.014664 (E_RNA) where: Base-Base interactions energy: -261.941 where: short stacking energy: -114.776 Base-Backbone interact. energy: 0.043 local terms energy: -112.116297 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -509.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.864043 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.698 local terms energy: -156.069410 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -487.085916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.085916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.234094 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.496 local terms energy: -147.843162 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -477.532288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.532288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.267247 (E_RNA) where: Base-Base interactions energy: -326.651 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.390 local terms energy: -151.225750 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -476.130668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.130668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.183402 (E_RNA) where: Base-Base interactions energy: -325.715 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.065 local terms energy: -150.403511 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -461.877814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.877814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.124817 (E_RNA) where: Base-Base interactions energy: -321.278 where: short stacking energy: -137.328 Base-Backbone interact. energy: 0.379 local terms energy: -141.226546 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -442.549360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.549360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.704203 (E_RNA) where: Base-Base interactions energy: -309.283 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.101 local terms energy: -133.320939 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -403.494547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.494547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.756788 (E_RNA) where: Base-Base interactions energy: -281.260 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.665 local terms energy: -121.831301 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -399.013393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.013393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.128363 (E_RNA) where: Base-Base interactions energy: -274.838 where: short stacking energy: -111.360 Base-Backbone interact. energy: 0.984 local terms energy: -125.274588 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -391.462415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.462415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.236785 (E_RNA) where: Base-Base interactions energy: -271.975 where: short stacking energy: -125.625 Base-Backbone interact. energy: -0.713 local terms energy: -119.548852 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -406.549925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.549925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.841956 (E_RNA) where: Base-Base interactions energy: -282.627 where: short stacking energy: -122.255 Base-Backbone interact. energy: -0.371 local terms energy: -123.844298 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -513.343481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.995760 (E_RNA) where: Base-Base interactions energy: -350.508 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.414 local terms energy: -163.072902 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -501.642825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.642825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.360983 (E_RNA) where: Base-Base interactions energy: -349.423 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.509 local terms energy: -152.428730 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -478.213107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339200 (E_RNA) where: Base-Base interactions energy: -322.433 where: short stacking energy: -138.802 Base-Backbone interact. energy: -1.857 local terms energy: -154.048953 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -486.458609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.458609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.906856 (E_RNA) where: Base-Base interactions energy: -340.327 where: short stacking energy: -150.352 Base-Backbone interact. energy: -1.682 local terms energy: -144.898007 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -447.057431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.057431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.468771 (E_RNA) where: Base-Base interactions energy: -313.349 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.232 local terms energy: -133.886873 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -444.205941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.205941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.928461 (E_RNA) where: Base-Base interactions energy: -302.111 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.185 local terms energy: -142.631819 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -432.985615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.985615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.398026 (E_RNA) where: Base-Base interactions energy: -305.252 where: short stacking energy: -137.898 Base-Backbone interact. energy: 0.255 local terms energy: -128.401460 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -408.490270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.490270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.131849 (E_RNA) where: Base-Base interactions energy: -282.574 where: short stacking energy: -125.377 Base-Backbone interact. energy: -0.259 local terms energy: -126.298352 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -372.421782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971595 (E_RNA) where: Base-Base interactions energy: -255.682 where: short stacking energy: -106.125 Base-Backbone interact. energy: -1.101 local terms energy: -116.188710 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -406.959042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.959042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.365762 (E_RNA) where: Base-Base interactions energy: -275.942 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.370 local terms energy: -131.052907 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -512.835302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.835302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.183863 (E_RNA) where: Base-Base interactions energy: -355.833 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.678 local terms energy: -156.672883 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -495.165520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.165520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.429150 (E_RNA) where: Base-Base interactions energy: -345.391 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.314 local terms energy: -149.724199 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -480.616095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923879 (E_RNA) where: Base-Base interactions energy: -342.276 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.246 local terms energy: -138.401997 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -477.685918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.685918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.211467 (E_RNA) where: Base-Base interactions energy: -337.535 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.811 local terms energy: -139.865466 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -37.773 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -417.884027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.884027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.103043 (E_RNA) where: Base-Base interactions energy: -294.481 where: short stacking energy: -125.674 Base-Backbone interact. energy: 3.592 local terms energy: -127.213765 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -453.486322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.486322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.868724 (E_RNA) where: Base-Base interactions energy: -298.261 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.666 local terms energy: -154.941416 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -432.189475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.189475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.424178 (E_RNA) where: Base-Base interactions energy: -299.837 where: short stacking energy: -132.628 Base-Backbone interact. energy: -0.201 local terms energy: -132.386485 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -409.567670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.567670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.998949 (E_RNA) where: Base-Base interactions energy: -292.393 where: short stacking energy: -126.410 Base-Backbone interact. energy: -0.032 local terms energy: -117.573889 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -387.182275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.182275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.636916 (E_RNA) where: Base-Base interactions energy: -275.471 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.042 local terms energy: -112.124171 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -385.626803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.626803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.108346 (E_RNA) where: Base-Base interactions energy: -257.193 where: short stacking energy: -118.816 Base-Backbone interact. energy: -1.148 local terms energy: -127.766575 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -516.549378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.549378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.752360 (E_RNA) where: Base-Base interactions energy: -356.517 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.576 local terms energy: -159.659047 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -503.084402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530236 (E_RNA) where: Base-Base interactions energy: -350.908 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.105 local terms energy: -152.517036 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -485.015367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.040771 (E_RNA) where: Base-Base interactions energy: -329.723 where: short stacking energy: -143.297 Base-Backbone interact. energy: -1.086 local terms energy: -154.231054 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -466.923475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.923475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563761 (E_RNA) where: Base-Base interactions energy: -322.809 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.017 local terms energy: -144.737287 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -460.462153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.462153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.476522 (E_RNA) where: Base-Base interactions energy: -318.507 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.254 local terms energy: -141.714994 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -450.621516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.621516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.444283 (E_RNA) where: Base-Base interactions energy: -316.774 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.208 local terms energy: -134.462420 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -455.958232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.958232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.156612 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.075 local terms energy: -136.777718 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -394.570413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.570413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.741727 (E_RNA) where: Base-Base interactions energy: -280.043 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.764 local terms energy: -113.934261 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -388.658728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.658728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.817986 (E_RNA) where: Base-Base interactions energy: -276.211 where: short stacking energy: -110.136 Base-Backbone interact. energy: -0.336 local terms energy: -112.271708 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -361.425013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.425013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.885183 (E_RNA) where: Base-Base interactions energy: -242.606 where: short stacking energy: -98.002 Base-Backbone interact. energy: -1.764 local terms energy: -117.515298 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -25.027 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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -510.728913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.728913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.203912 (E_RNA) where: Base-Base interactions energy: -347.164 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.778 local terms energy: -163.261427 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -497.047594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.047594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.126693 (E_RNA) where: Base-Base interactions energy: -353.424 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.701 local terms energy: -143.001789 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -492.156905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.156905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.426844 (E_RNA) where: Base-Base interactions energy: -338.214 where: short stacking energy: -154.027 Base-Backbone interact. energy: -1.001 local terms energy: -153.211499 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -455.868112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.868112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.176784 (E_RNA) where: Base-Base interactions energy: -302.270 where: short stacking energy: -128.155 Base-Backbone interact. energy: -0.626 local terms energy: -153.281562 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -465.639133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.639133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.750320 (E_RNA) where: Base-Base interactions energy: -327.754 where: short stacking energy: -146.010 Base-Backbone interact. energy: -1.220 local terms energy: -136.776306 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -433.636340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.636340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.584386 (E_RNA) where: Base-Base interactions energy: -297.011 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.578 local terms energy: -136.995353 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.948 (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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -436.894490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.894490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.264702 (E_RNA) where: Base-Base interactions energy: -297.382 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.620 local terms energy: -139.262546 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -413.760292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.760292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.387253 (E_RNA) where: Base-Base interactions energy: -292.470 where: short stacking energy: -126.317 Base-Backbone interact. energy: 5.608 local terms energy: -127.525359 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -436.145290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.145290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.190810 (E_RNA) where: Base-Base interactions energy: -302.089 where: short stacking energy: -135.181 Base-Backbone interact. energy: 0.568 local terms energy: -134.670030 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -383.198273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.198273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.264425 (E_RNA) where: Base-Base interactions energy: -274.205 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.353 local terms energy: -109.706120 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 1.066 (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: 178 Temperature: 0.900000 Total energy: -497.642555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.642555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.822137 (E_RNA) where: Base-Base interactions energy: -353.314 where: short stacking energy: -138.725 Base-Backbone interact. energy: -1.474 local terms energy: -143.034955 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -505.240495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.240495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.564793 (E_RNA) where: Base-Base interactions energy: -354.950 where: short stacking energy: -155.885 Base-Backbone interact. energy: 1.107 local terms energy: -151.721717 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -492.770130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.770130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.117433 (E_RNA) where: Base-Base interactions energy: -340.506 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.939 local terms energy: -151.672247 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -462.208873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.208873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.118661 (E_RNA) where: Base-Base interactions energy: -317.532 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.474 local terms energy: -145.112552 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -449.788736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.788736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.281852 (E_RNA) where: Base-Base interactions energy: -306.609 where: short stacking energy: -138.741 Base-Backbone interact. energy: 0.260 local terms energy: -143.933595 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -445.709068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.808265 (E_RNA) where: Base-Base interactions energy: -306.636 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.010 local terms energy: -139.162248 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -438.660454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.660454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.968367 (E_RNA) where: Base-Base interactions energy: -301.318 where: short stacking energy: -129.203 Base-Backbone interact. energy: 0.379 local terms energy: -138.028668 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -424.716102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.716102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.211881 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -119.673 Base-Backbone interact. energy: 0.291 local terms energy: -130.913147 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -442.825143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.825143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.078977 (E_RNA) where: Base-Base interactions energy: -302.457 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.988 local terms energy: -139.633478 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -379.053637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.053637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.129623 (E_RNA) where: Base-Base interactions energy: -247.388 where: short stacking energy: -102.610 Base-Backbone interact. energy: -1.322 local terms energy: -131.419899 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -501.872700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.872700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.986158 (E_RNA) where: Base-Base interactions energy: -341.816 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.755 local terms energy: -159.414545 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -505.992261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.992261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.550150 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -162.381 Base-Backbone interact. energy: 1.218 local terms energy: -156.261078 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.475 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -490.458005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.458005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.764551 (E_RNA) where: Base-Base interactions energy: -353.396 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.466 local terms energy: -136.901969 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -460.012523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.012523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.265770 (E_RNA) where: Base-Base interactions energy: -322.619 where: short stacking energy: -130.607 Base-Backbone interact. energy: 0.014 local terms energy: -137.660123 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -445.850928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.850928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.234306 (E_RNA) where: Base-Base interactions energy: -307.718 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.068 local terms energy: -138.448623 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -427.567617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.567617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.965734 (E_RNA) where: Base-Base interactions energy: -299.789 where: short stacking energy: -123.422 Base-Backbone interact. energy: -0.225 local terms energy: -127.951551 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -425.578564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.578564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.192771 (E_RNA) where: Base-Base interactions energy: -292.522 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.727 local terms energy: -132.943931 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -404.467322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.467322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.939601 (E_RNA) where: Base-Base interactions energy: -282.558 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.123 local terms energy: -122.259176 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -413.282787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.282787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.784668 (E_RNA) where: Base-Base interactions energy: -275.914 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.655 local terms energy: -137.215058 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -391.979157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.948046 (E_RNA) where: Base-Base interactions energy: -265.903 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.430 local terms energy: -126.615813 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -511.181574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.181574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.621697 (E_RNA) where: Base-Base interactions energy: -354.873 where: short stacking energy: -149.186 Base-Backbone interact. energy: -1.563 local terms energy: -155.185958 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -500.209494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.835094 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -144.228 Base-Backbone interact. energy: 0.110 local terms energy: -161.915261 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.626 (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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -482.582552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.582552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.705747 (E_RNA) where: Base-Base interactions energy: -329.823 where: short stacking energy: -142.480 Base-Backbone interact. energy: -0.009 local terms energy: -152.874555 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -477.285631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.285631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.520163 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.025 local terms energy: -149.626713 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -447.403997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.403997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.476563 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.145 local terms energy: -145.026412 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -446.390885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.390885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.572622 (E_RNA) where: Base-Base interactions energy: -309.158 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.114 local terms energy: -137.300771 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -426.807219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.807219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.713695 (E_RNA) where: Base-Base interactions energy: -294.695 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.107 local terms energy: -132.911660 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -389.337030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.337030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.744237 (E_RNA) where: Base-Base interactions energy: -268.510 where: short stacking energy: -120.292 Base-Backbone interact. energy: 1.670 local terms energy: -122.904616 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -402.785504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.785504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.980134 (E_RNA) where: Base-Base interactions energy: -267.009 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.041 local terms energy: -135.930377 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -372.532148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.532148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.730540 (E_RNA) where: Base-Base interactions energy: -254.651 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.565 local terms energy: -117.513780 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -510.096649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.096649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.485792 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -155.064 Base-Backbone interact. energy: -1.791 local terms energy: -153.742351 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -496.511593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.511593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.612897 (E_RNA) where: Base-Base interactions energy: -353.353 where: short stacking energy: -149.864 Base-Backbone interact. energy: -1.895 local terms energy: -141.365432 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -496.215416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.215416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.344582 (E_RNA) where: Base-Base interactions energy: -346.611 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.032 local terms energy: -149.701463 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -471.017380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.017380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.121672 (E_RNA) where: Base-Base interactions energy: -331.570 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.513 local terms energy: -139.038298 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -450.884766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.884766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.443275 (E_RNA) where: Base-Base interactions energy: -307.062 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.172 local terms energy: -144.209446 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -451.565213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.565213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.767757 (E_RNA) where: Base-Base interactions energy: -315.096 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.347 local terms energy: -136.325325 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -448.770311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.770311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.046151 (E_RNA) where: Base-Base interactions energy: -305.535 where: short stacking energy: -135.841 Base-Backbone interact. energy: -1.077 local terms energy: -142.434465 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -419.964357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.964357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.629186 (E_RNA) where: Base-Base interactions energy: -299.548 where: short stacking energy: -124.284 Base-Backbone interact. energy: -1.581 local terms energy: -119.500149 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -370.583427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.583427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.392708 (E_RNA) where: Base-Base interactions energy: -267.897 where: short stacking energy: -101.776 Base-Backbone interact. energy: -0.438 local terms energy: -103.057787 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -384.137609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.137609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.520867 (E_RNA) where: Base-Base interactions energy: -264.519 where: short stacking energy: -113.271 Base-Backbone interact. energy: -0.223 local terms energy: -119.779257 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -509.385946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745746 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -148.949 Base-Backbone interact. energy: -1.472 local terms energy: -151.214505 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -508.238714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.525063 (E_RNA) where: Base-Base interactions energy: -353.646 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.097 local terms energy: -154.782868 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -504.604227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.604227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.707036 (E_RNA) where: Base-Base interactions energy: -355.578 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.580 local terms energy: -148.549317 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -480.671440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.671440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.720359 (E_RNA) where: Base-Base interactions energy: -331.236 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.351 local terms energy: -149.133719 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -452.384992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.384992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.664181 (E_RNA) where: Base-Base interactions energy: -310.390 where: short stacking energy: -125.225 Base-Backbone interact. energy: -0.214 local terms energy: -142.060253 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -464.555743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.555743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.898301 (E_RNA) where: Base-Base interactions energy: -326.991 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.753 local terms energy: -137.154493 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -446.813080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.813080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.189566 (E_RNA) where: Base-Base interactions energy: -311.519 where: short stacking energy: -126.403 Base-Backbone interact. energy: -1.723 local terms energy: -133.948442 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -434.412185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.412185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.761301 (E_RNA) where: Base-Base interactions energy: -310.809 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.783 local terms energy: -123.168883 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -372.634637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.634637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.943681 (E_RNA) where: Base-Base interactions energy: -261.879 where: short stacking energy: -104.363 Base-Backbone interact. energy: -1.192 local terms energy: -109.872203 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -377.521754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.521754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.766121 (E_RNA) where: Base-Base interactions energy: -257.693 where: short stacking energy: -104.807 Base-Backbone interact. energy: 0.207 local terms energy: -120.279545 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -514.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.278067 (E_RNA) where: Base-Base interactions energy: -362.512 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.298 local terms energy: -152.468397 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -498.338605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.338605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.942471 (E_RNA) where: Base-Base interactions energy: -343.566 where: short stacking energy: -153.593 Base-Backbone interact. energy: 0.301 local terms energy: -155.677600 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -487.369004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.369004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.450280 (E_RNA) where: Base-Base interactions energy: -331.627 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.650 local terms energy: -155.173524 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -491.292916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.292916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.433342 (E_RNA) where: Base-Base interactions energy: -348.787 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.143 local terms energy: -142.504005 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -475.544802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.544802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069107 (E_RNA) where: Base-Base interactions energy: -326.909 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.241 local terms energy: -148.918788 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -441.473999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.473999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.108504 (E_RNA) where: Base-Base interactions energy: -301.171 where: short stacking energy: -131.777 Base-Backbone interact. energy: -0.343 local terms energy: -140.593771 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -444.392931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.392931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.740919 (E_RNA) where: Base-Base interactions energy: -306.048 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.771 local terms energy: -137.922427 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -403.169760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.169760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.582870 (E_RNA) where: Base-Base interactions energy: -273.218 where: short stacking energy: -130.681 Base-Backbone interact. energy: 0.150 local terms energy: -130.514742 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -425.014091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.014091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.189365 (E_RNA) where: Base-Base interactions energy: -293.590 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.761 local terms energy: -130.838757 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -364.524736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.524736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.981261 (E_RNA) where: Base-Base interactions energy: -251.877 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.762 local terms energy: -112.341877 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -513.799170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.799170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985358 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.613 local terms energy: -162.893869 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -498.963168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.405851 (E_RNA) where: Base-Base interactions energy: -345.191 where: short stacking energy: -145.763 Base-Backbone interact. energy: -1.264 local terms energy: -152.950848 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -492.171904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.171904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.492897 (E_RNA) where: Base-Base interactions energy: -340.531 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.303 local terms energy: -151.659030 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -466.531466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.531466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.115627 (E_RNA) where: Base-Base interactions energy: -332.684 where: short stacking energy: -147.789 Base-Backbone interact. energy: -1.883 local terms energy: -132.549128 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -467.744855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.744855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.268870 (E_RNA) where: Base-Base interactions energy: -317.062 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.226 local terms energy: -150.980205 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -462.211718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.211718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.448783 (E_RNA) where: Base-Base interactions energy: -322.788 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.038 local terms energy: -139.623510 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -436.521867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.521867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.186132 (E_RNA) where: Base-Base interactions energy: -301.886 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.197 local terms energy: -135.103214 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -395.722198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.722198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.336381 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.864 local terms energy: -119.690583 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -383.328233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.328233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.410910 (E_RNA) where: Base-Base interactions energy: -270.864 where: short stacking energy: -103.429 Base-Backbone interact. energy: -1.246 local terms energy: -111.300290 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -386.703131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.703131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.965064 (E_RNA) where: Base-Base interactions energy: -271.355 where: short stacking energy: -117.116 Base-Backbone interact. energy: 0.160 local terms energy: -115.769701 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -523.723660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.723660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.065659 (E_RNA) where: Base-Base interactions energy: -369.585 where: short stacking energy: -143.126 Base-Backbone interact. energy: -1.520 local terms energy: -152.961048 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -500.821822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.821822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.471834 (E_RNA) where: Base-Base interactions energy: -346.720 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.134 local terms energy: -154.618247 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -490.831868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.831868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.170071 (E_RNA) where: Base-Base interactions energy: -340.031 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.475 local terms energy: -150.664251 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -463.628997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.628997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.087071 (E_RNA) where: Base-Base interactions energy: -302.278 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.084 local terms energy: -161.724464 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -469.465602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.465602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.636963 (E_RNA) where: Base-Base interactions energy: -331.561 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.071 local terms energy: -138.005299 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -455.110272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.110272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.394462 (E_RNA) where: Base-Base interactions energy: -324.062 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.589 local terms energy: -130.743728 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -434.049916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.049916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.354432 (E_RNA) where: Base-Base interactions energy: -304.634 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.207 local terms energy: -129.513826 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -409.425093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.425093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.899541 (E_RNA) where: Base-Base interactions energy: -281.039 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.498 local terms energy: -128.362333 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -394.853039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.853039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.016771 (E_RNA) where: Base-Base interactions energy: -274.545 where: short stacking energy: -111.310 Base-Backbone interact. energy: -0.160 local terms energy: -120.311713 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -384.204663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.204663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666285 (E_RNA) where: Base-Base interactions energy: -274.101 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.707 local terms energy: -109.858485 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -520.051706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.051706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560575 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.115 local terms energy: -155.127866 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -501.083853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.083853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.383926 (E_RNA) where: Base-Base interactions energy: -345.166 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.522 local terms energy: -155.695976 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -487.244323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.244323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.309723 (E_RNA) where: Base-Base interactions energy: -345.826 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.032 local terms energy: -141.451883 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -475.051795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.051795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.306870 (E_RNA) where: Base-Base interactions energy: -325.990 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.197 local terms energy: -149.119927 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -486.822126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.822126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471165 (E_RNA) where: Base-Base interactions energy: -338.087 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.681 local terms energy: -148.703614 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -456.936640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.936640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.599293 (E_RNA) where: Base-Base interactions energy: -314.462 where: short stacking energy: -121.171 Base-Backbone interact. energy: -0.184 local terms energy: -142.953668 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -444.058403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.058403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.828559 (E_RNA) where: Base-Base interactions energy: -302.322 where: short stacking energy: -126.350 Base-Backbone interact. energy: 0.914 local terms energy: -143.419990 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -419.334814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.334814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.726873 (E_RNA) where: Base-Base interactions energy: -291.603 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.176 local terms energy: -127.947286 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -387.783162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.783162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.304189 (E_RNA) where: Base-Base interactions energy: -279.952 where: short stacking energy: -107.505 Base-Backbone interact. energy: -1.249 local terms energy: -107.104053 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -377.425369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.425369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.103759 (E_RNA) where: Base-Base interactions energy: -258.847 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.152 local terms energy: -119.104766 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -516.669826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.669826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.806874 (E_RNA) where: Base-Base interactions energy: -359.065 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.139 local terms energy: -157.602653 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -481.628852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.628852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.869552 (E_RNA) where: Base-Base interactions energy: -343.133 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.140 local terms energy: -138.597296 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -476.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.910047 (E_RNA) where: Base-Base interactions energy: -322.387 where: short stacking energy: -146.387 Base-Backbone interact. energy: -1.061 local terms energy: -153.461978 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -491.982185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.982185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.207634 (E_RNA) where: Base-Base interactions energy: -342.834 where: short stacking energy: -149.223 Base-Backbone interact. energy: 0.260 local terms energy: -149.634375 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -455.019064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.019064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.159413 (E_RNA) where: Base-Base interactions energy: -300.046 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.540 local terms energy: -154.573966 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -479.871445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.871445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.232388 (E_RNA) where: Base-Base interactions energy: -339.565 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.592 local terms energy: -140.074567 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -441.371500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.371500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.520965 (E_RNA) where: Base-Base interactions energy: -305.071 where: short stacking energy: -134.403 Base-Backbone interact. energy: 1.725 local terms energy: -138.174157 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -393.353389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.353389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.745545 (E_RNA) where: Base-Base interactions energy: -265.938 where: short stacking energy: -105.416 Base-Backbone interact. energy: -2.130 local terms energy: -125.677653 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -389.539356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.539356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.751159 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -102.276 Base-Backbone interact. energy: -0.329 local terms energy: -131.820641 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -368.599485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.599485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.772457 (E_RNA) where: Base-Base interactions energy: -257.768 where: short stacking energy: -96.437 Base-Backbone interact. energy: -0.734 local terms energy: -110.270311 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -516.287697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.661411 (E_RNA) where: Base-Base interactions energy: -362.148 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.064 local terms energy: -154.449829 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -495.249144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.249144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881590 (E_RNA) where: Base-Base interactions energy: -336.687 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.356 local terms energy: -158.839036 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -475.383088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.383088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.780513 (E_RNA) where: Base-Base interactions energy: -326.158 where: short stacking energy: -137.059 Base-Backbone interact. energy: -1.077 local terms energy: -148.545137 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -470.254392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.254392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572342 (E_RNA) where: Base-Base interactions energy: -325.012 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.644 local terms energy: -144.916399 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -459.963508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.963508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141558 (E_RNA) where: Base-Base interactions energy: -323.619 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.130 local terms energy: -136.392619 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -447.843255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.843255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.452789 (E_RNA) where: Base-Base interactions energy: -318.399 where: short stacking energy: -135.547 Base-Backbone interact. energy: -1.785 local terms energy: -128.269132 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -448.429846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.429846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.142224 (E_RNA) where: Base-Base interactions energy: -311.618 where: short stacking energy: -135.800 Base-Backbone interact. energy: 5.523 local terms energy: -143.047135 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -385.282647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.282647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.228424 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -110.232 Base-Backbone interact. energy: 1.435 local terms energy: -126.079022 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -382.940284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.940284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.269065 (E_RNA) where: Base-Base interactions energy: -263.231 where: short stacking energy: -107.879 Base-Backbone interact. energy: -1.477 local terms energy: -118.560748 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -373.892414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.892414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.078089 (E_RNA) where: Base-Base interactions energy: -256.515 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.513 local terms energy: -117.049874 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -518.338141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.338141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.689307 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.660 local terms energy: -150.467672 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -480.139339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.139339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.284831 (E_RNA) where: Base-Base interactions energy: -325.339 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.392 local terms energy: -154.553929 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -492.098136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.278443 (E_RNA) where: Base-Base interactions energy: -341.246 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.225 local terms energy: -150.807036 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -467.339712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.339712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.808307 (E_RNA) where: Base-Base interactions energy: -322.389 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.565 local terms energy: -144.854471 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -472.946048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.946048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.267914 (E_RNA) where: Base-Base interactions energy: -335.811 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.634 local terms energy: -136.822848 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -457.097618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.097618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.344939 (E_RNA) where: Base-Base interactions energy: -313.621 where: short stacking energy: -138.341 Base-Backbone interact. energy: -1.572 local terms energy: -142.151527 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -434.337046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.337046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.634920 (E_RNA) where: Base-Base interactions energy: -301.812 where: short stacking energy: -125.299 Base-Backbone interact. energy: -0.260 local terms energy: -132.563804 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -394.804711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.804711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.373857 (E_RNA) where: Base-Base interactions energy: -271.699 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.910 local terms energy: -122.765364 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -398.725245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.725245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.511880 (E_RNA) where: Base-Base interactions energy: -272.306 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.077 local terms energy: -127.128477 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -386.518766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.518766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.756080 (E_RNA) where: Base-Base interactions energy: -262.980 where: short stacking energy: -99.357 Base-Backbone interact. energy: -0.431 local terms energy: -123.345349 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -519.779640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.035926 (E_RNA) where: Base-Base interactions energy: -370.861 where: short stacking energy: -149.713 Base-Backbone interact. energy: -1.670 local terms energy: -147.504973 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -483.012681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.012681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.269440 (E_RNA) where: Base-Base interactions energy: -331.877 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.310 local terms energy: -151.081849 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -486.778713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.998882 (E_RNA) where: Base-Base interactions energy: -341.047 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.478 local terms energy: -145.474317 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -480.546777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.546777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.674458 (E_RNA) where: Base-Base interactions energy: -333.536 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.133 local terms energy: -147.005932 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -470.509784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.509784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.312421 (E_RNA) where: Base-Base interactions energy: -342.237 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.705 local terms energy: -128.370150 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -433.431147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.431147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.623808 (E_RNA) where: Base-Base interactions energy: -302.131 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.250 local terms energy: -131.243513 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -430.001523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.001523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.170792 (E_RNA) where: Base-Base interactions energy: -296.255 where: short stacking energy: -117.804 Base-Backbone interact. energy: 0.028 local terms energy: -133.943465 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -410.487873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.487873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.799652 (E_RNA) where: Base-Base interactions energy: -281.742 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.784 local terms energy: -128.273196 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -383.183393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.183393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.112458 (E_RNA) where: Base-Base interactions energy: -266.618 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.779 local terms energy: -116.715521 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -384.090635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.090635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529164 (E_RNA) where: Base-Base interactions energy: -258.087 where: short stacking energy: -102.809 Base-Backbone interact. energy: -1.561 local terms energy: -124.880935 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -507.248948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.248948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.517824 (E_RNA) where: Base-Base interactions energy: -350.743 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.528 local terms energy: -156.246625 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -493.882591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.882591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.280911 (E_RNA) where: Base-Base interactions energy: -347.878 where: short stacking energy: -140.835 Base-Backbone interact. energy: -0.493 local terms energy: -145.909989 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -482.253927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.253927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.755810 (E_RNA) where: Base-Base interactions energy: -336.031 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.251 local terms energy: -146.473141 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -481.212506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.212506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.598948 (E_RNA) where: Base-Base interactions energy: -335.583 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.564 local terms energy: -145.452074 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -461.443383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.443383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.810752 (E_RNA) where: Base-Base interactions energy: -314.820 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.007 local terms energy: -149.983727 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -36.520 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: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -429.059363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.059363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.214242 (E_RNA) where: Base-Base interactions energy: -299.176 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.480 local terms energy: -129.557999 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -432.323156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.323156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.618796 (E_RNA) where: Base-Base interactions energy: -299.548 where: short stacking energy: -129.484 Base-Backbone interact. energy: 0.821 local terms energy: -133.891524 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -444.148280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.148280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.601772 (E_RNA) where: Base-Base interactions energy: -322.052 where: short stacking energy: -127.916 Base-Backbone interact. energy: 1.575 local terms energy: -124.124452 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -396.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.395537 (E_RNA) where: Base-Base interactions energy: -261.560 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.366 local terms energy: -134.470138 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -383.939961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.939961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.455334 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -115.481 Base-Backbone interact. energy: -0.536 local terms energy: -115.874394 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -33.750 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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -510.180105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.180105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.475313 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.068 local terms energy: -157.429469 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -501.499676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.499676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.349971 (E_RNA) where: Base-Base interactions energy: -356.470 where: short stacking energy: -159.142 Base-Backbone interact. energy: 0.084 local terms energy: -145.963561 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -468.274941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.274941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.642297 (E_RNA) where: Base-Base interactions energy: -314.080 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.128 local terms energy: -154.433888 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -481.198066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.198066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.341917 (E_RNA) where: Base-Base interactions energy: -337.958 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.455 local terms energy: -142.927991 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -444.256475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.256475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.381286 (E_RNA) where: Base-Base interactions energy: -302.985 where: short stacking energy: -132.265 Base-Backbone interact. energy: 1.846 local terms energy: -143.242192 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -454.824490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.824490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.033960 (E_RNA) where: Base-Base interactions energy: -325.407 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.775 local terms energy: -131.851954 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -438.763258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.763258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.927260 (E_RNA) where: Base-Base interactions energy: -294.444 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.457 local terms energy: -144.026435 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -400.483999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.483999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.796660 (E_RNA) where: Base-Base interactions energy: -268.410 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.457 local terms energy: -131.929309 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -395.776024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.776024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.370701 (E_RNA) where: Base-Base interactions energy: -294.819 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.257 local terms energy: -102.294971 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -385.755840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.755840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.988053 (E_RNA) where: Base-Base interactions energy: -261.504 where: short stacking energy: -111.456 Base-Backbone interact. energy: -0.391 local terms energy: -124.093271 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -504.803387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.803387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.082651 (E_RNA) where: Base-Base interactions energy: -355.626 where: short stacking energy: -155.288 Base-Backbone interact. energy: 0.842 local terms energy: -150.298706 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -501.008620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.008620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512573 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -155.792 Base-Backbone interact. energy: 0.094 local terms energy: -142.511879 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -472.248296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.248296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678044 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.725 local terms energy: -134.085613 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -476.155099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.155099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.418883 (E_RNA) where: Base-Base interactions energy: -328.437 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.014 local terms energy: -147.968223 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -453.870843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.870843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.459274 (E_RNA) where: Base-Base interactions energy: -307.718 where: short stacking energy: -137.307 Base-Backbone interact. energy: -1.383 local terms energy: -145.358529 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -448.237835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.237835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.875650 (E_RNA) where: Base-Base interactions energy: -307.079 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.208 local terms energy: -142.588501 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -443.390703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.390703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.649148 (E_RNA) where: Base-Base interactions energy: -308.109 where: short stacking energy: -139.900 Base-Backbone interact. energy: -1.076 local terms energy: -134.464425 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -411.036610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.036610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.579228 (E_RNA) where: Base-Base interactions energy: -288.362 where: short stacking energy: -119.738 Base-Backbone interact. energy: -0.192 local terms energy: -123.024858 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -371.620838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.620838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096995 (E_RNA) where: Base-Base interactions energy: -262.543 where: short stacking energy: -107.596 Base-Backbone interact. energy: -0.587 local terms energy: -108.966870 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -385.282332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.282332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.729727 (E_RNA) where: Base-Base interactions energy: -288.571 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.196 local terms energy: -96.963194 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -514.422868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.422868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064408 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.023 local terms energy: -164.672401 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -493.575899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.647092 (E_RNA) where: Base-Base interactions energy: -343.058 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.342 local terms energy: -150.247003 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -495.107666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.107666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.227239 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -154.823 Base-Backbone interact. energy: -1.009 local terms energy: -150.098501 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -471.418534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.418534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.868863 (E_RNA) where: Base-Base interactions energy: -343.862 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.318 local terms energy: -127.688789 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -463.654393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.654393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.880541 (E_RNA) where: Base-Base interactions energy: -322.734 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.202 local terms energy: -142.944413 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -466.935061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.935061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.042401 (E_RNA) where: Base-Base interactions energy: -323.064 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.654 local terms energy: -143.324741 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -401.450830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.450830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.566365 (E_RNA) where: Base-Base interactions energy: -279.513 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.219 local terms energy: -121.835254 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -396.563481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.563481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.612609 (E_RNA) where: Base-Base interactions energy: -268.905 where: short stacking energy: -112.305 Base-Backbone interact. energy: -1.315 local terms energy: -126.392573 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -367.244332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.244332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.765809 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -104.327 Base-Backbone interact. energy: -0.052 local terms energy: -121.352446 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -378.789651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.789651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.297219 (E_RNA) where: Base-Base interactions energy: -268.479 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.323 local terms energy: -110.495931 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -516.363349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569062 (E_RNA) where: Base-Base interactions energy: -356.231 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.080 local terms energy: -160.258416 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -504.358595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.358595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.709163 (E_RNA) where: Base-Base interactions energy: -345.204 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.043 local terms energy: -159.461628 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -486.491747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.748372 (E_RNA) where: Base-Base interactions energy: -346.548 where: short stacking energy: -140.672 Base-Backbone interact. energy: -1.199 local terms energy: -139.001236 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -477.301816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.301816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.902917 (E_RNA) where: Base-Base interactions energy: -336.348 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.506 local terms energy: -141.049515 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -472.362279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.362279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.047022 (E_RNA) where: Base-Base interactions energy: -330.743 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.075 local terms energy: -144.229640 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 2.685 (S_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: 195 Temperature: 1.150000 Total energy: -436.559128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.559128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.760702 (E_RNA) where: Base-Base interactions energy: -312.973 where: short stacking energy: -129.063 Base-Backbone interact. energy: 0.379 local terms energy: -124.165765 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -412.505074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.505074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.205832 (E_RNA) where: Base-Base interactions energy: -288.510 where: short stacking energy: -119.908 Base-Backbone interact. energy: -0.763 local terms energy: -123.933468 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -411.336930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.336930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.961769 (E_RNA) where: Base-Base interactions energy: -280.554 where: short stacking energy: -123.813 Base-Backbone interact. energy: -1.544 local terms energy: -129.864326 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -392.200509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.200509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.561760 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -126.189 Base-Backbone interact. energy: -0.296 local terms energy: -120.774695 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -375.538331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.538331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.977708 (E_RNA) where: Base-Base interactions energy: -271.906 where: short stacking energy: -110.390 Base-Backbone interact. energy: -2.395 local terms energy: -101.676581 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -498.919870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.919870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246544 (E_RNA) where: Base-Base interactions energy: -337.090 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.349 local terms energy: -161.807918 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -490.061626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.061626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.351315 (E_RNA) where: Base-Base interactions energy: -338.728 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.489 local terms energy: -151.134706 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -480.055387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.201699 (E_RNA) where: Base-Base interactions energy: -334.483 where: short stacking energy: -146.192 Base-Backbone interact. energy: -1.195 local terms energy: -145.522987 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -495.360371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.360371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.458117 (E_RNA) where: Base-Base interactions energy: -335.136 where: short stacking energy: -146.754 Base-Backbone interact. energy: -1.058 local terms energy: -159.264082 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -462.180112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.180112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737984 (E_RNA) where: Base-Base interactions energy: -328.453 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.676 local terms energy: -134.609551 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -414.734254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.734254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.988260 (E_RNA) where: Base-Base interactions energy: -294.870 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.109 local terms energy: -120.009518 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -433.822716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.822716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.384038 (E_RNA) where: Base-Base interactions energy: -314.338 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.277 local terms energy: -119.768605 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -382.915155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.915155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.130997 (E_RNA) where: Base-Base interactions energy: -261.062 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.669 local terms energy: -121.400406 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -373.091658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.091658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.782641 (E_RNA) where: Base-Base interactions energy: -265.445 where: short stacking energy: -112.308 Base-Backbone interact. energy: 5.332 local terms energy: -113.669563 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -392.087661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.087661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.296431 (E_RNA) where: Base-Base interactions energy: -270.709 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.345 local terms energy: -121.242432 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -487.637354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.788581 (E_RNA) where: Base-Base interactions energy: -328.915 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.621 local terms energy: -159.252084 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -511.650229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.650229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718122 (E_RNA) where: Base-Base interactions energy: -348.586 where: short stacking energy: -161.849 Base-Backbone interact. energy: 0.774 local terms energy: -163.905997 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -484.013371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.351913 (E_RNA) where: Base-Base interactions energy: -334.094 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.347 local terms energy: -149.910956 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -478.865263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.861011 (E_RNA) where: Base-Base interactions energy: -336.590 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.054 local terms energy: -145.216843 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.424 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: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -453.267983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.267983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.807640 (E_RNA) where: Base-Base interactions energy: -312.560 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.101 local terms energy: -141.146564 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -441.468139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.468139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.073705 (E_RNA) where: Base-Base interactions energy: -301.893 where: short stacking energy: -133.059 Base-Backbone interact. energy: -1.206 local terms energy: -138.974898 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -391.331353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.331353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.782263 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -108.606 Base-Backbone interact. energy: 0.508 local terms energy: -127.181663 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -396.981575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.981575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.192869 (E_RNA) where: Base-Base interactions energy: -271.130 where: short stacking energy: -121.024 Base-Backbone interact. energy: -1.027 local terms energy: -125.035375 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -394.818179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.818179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003518 (E_RNA) where: Base-Base interactions energy: -271.429 where: short stacking energy: -101.752 Base-Backbone interact. energy: -1.209 local terms energy: -122.365195 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -384.031707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.031707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.264493 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -115.227 Base-Backbone interact. energy: -1.469 local terms energy: -120.623928 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -512.216826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.216826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.774760 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -157.372 Base-Backbone interact. energy: 0.059 local terms energy: -153.034358 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -46.268 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -500.892227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.892227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337588 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -160.484 Base-Backbone interact. energy: 0.254 local terms energy: -152.311107 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -471.722802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.447886 (E_RNA) where: Base-Base interactions energy: -324.850 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.084 local terms energy: -147.513900 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.725 (S_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: 198 Temperature: 1.050000 Total energy: -479.571223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430296 (E_RNA) where: Base-Base interactions energy: -337.214 where: short stacking energy: -145.721 Base-Backbone interact. energy: 0.126 local terms energy: -144.342093 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -461.308139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.308139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.388919 (E_RNA) where: Base-Base interactions energy: -327.557 where: short stacking energy: -130.601 Base-Backbone interact. energy: -1.371 local terms energy: -132.460543 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -444.322282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.322282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.587710 (E_RNA) where: Base-Base interactions energy: -307.457 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.692 local terms energy: -136.439194 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -405.424529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.424529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.636593 (E_RNA) where: Base-Base interactions energy: -277.424 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.260 local terms energy: -127.953024 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -391.502640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.502640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.166287 (E_RNA) where: Base-Base interactions energy: -270.438 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.918 local terms energy: -120.810269 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.664 (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: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -392.644695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.644695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.759160 (E_RNA) where: Base-Base interactions energy: -272.146 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.685 local terms energy: -120.928366 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -357.266340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.266340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.352295 (E_RNA) where: Base-Base interactions energy: -247.456 where: short stacking energy: -93.964 Base-Backbone interact. energy: -0.228 local terms energy: -109.668618 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -516.614226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.614226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.762077 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.031 local terms energy: -152.307960 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -491.054484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.054484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.421827 (E_RNA) where: Base-Base interactions energy: -344.629 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.068 local terms energy: -146.725282 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -478.289680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.289680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.579352 (E_RNA) where: Base-Base interactions energy: -338.464 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.845 local terms energy: -139.269778 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -452.579103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.579103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.721421 (E_RNA) where: Base-Base interactions energy: -311.126 where: short stacking energy: -130.432 Base-Backbone interact. energy: 0.154 local terms energy: -141.748946 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -477.079369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.079369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.156882 (E_RNA) where: Base-Base interactions energy: -330.916 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.640 local terms energy: -147.600455 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.796 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -435.804168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.804168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.132105 (E_RNA) where: Base-Base interactions energy: -311.839 where: short stacking energy: -122.133 Base-Backbone interact. energy: 1.206 local terms energy: -125.498957 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -397.240196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.240196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.562923 (E_RNA) where: Base-Base interactions energy: -264.328 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.104 local terms energy: -133.131076 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -382.034108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.034108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.120174 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -102.728 Base-Backbone interact. energy: -0.014 local terms energy: -121.812104 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -32.853 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -371.095476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.095476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.997333 (E_RNA) where: Base-Base interactions energy: -257.634 where: short stacking energy: -105.837 Base-Backbone interact. energy: 0.108 local terms energy: -114.470965 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.902 (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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -389.268867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.268867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.593398 (E_RNA) where: Base-Base interactions energy: -264.314 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.279 local terms energy: -125.000133 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -524.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832388 (E_RNA) where: Base-Base interactions energy: -360.795 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.954 local terms energy: -163.083428 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -505.071439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.071439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.799409 (E_RNA) where: Base-Base interactions energy: -354.305 where: short stacking energy: -156.579 Base-Backbone interact. energy: 2.668 local terms energy: -154.162458 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -490.055026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.055026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.204421 (E_RNA) where: Base-Base interactions energy: -342.074 where: short stacking energy: -136.244 Base-Backbone interact. energy: 0.879 local terms energy: -149.009089 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -464.487903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.487903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.187881 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.002 local terms energy: -138.630394 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -446.957267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.957267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.184118 (E_RNA) where: Base-Base interactions energy: -312.975 where: short stacking energy: -123.680 Base-Backbone interact. energy: 4.294 local terms energy: -138.503543 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -459.072536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.072536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.498339 (E_RNA) where: Base-Base interactions energy: -325.114 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.195 local terms energy: -134.189426 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -390.466565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.466565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.711158 (E_RNA) where: Base-Base interactions energy: -260.744 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.377 local terms energy: -129.590659 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -422.510354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.510354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.849019 (E_RNA) where: Base-Base interactions energy: -289.958 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.790 local terms energy: -132.101152 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -398.564919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.564919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.098796 (E_RNA) where: Base-Base interactions energy: -274.405 where: short stacking energy: -116.542 Base-Backbone interact. energy: 1.521 local terms energy: -126.214779 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -373.647336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.647336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.100491 (E_RNA) where: Base-Base interactions energy: -260.691 where: short stacking energy: -109.591 Base-Backbone interact. energy: -0.171 local terms energy: -113.239254 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -515.257149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.257149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.369387 (E_RNA) where: Base-Base interactions energy: -358.903 where: short stacking energy: -145.789 Base-Backbone interact. energy: -1.277 local terms energy: -155.189220 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -506.127211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.347818 (E_RNA) where: Base-Base interactions energy: -346.268 where: short stacking energy: -159.647 Base-Backbone interact. energy: -1.051 local terms energy: -159.028779 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -486.070970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.070970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629966 (E_RNA) where: Base-Base interactions energy: -333.785 where: short stacking energy: -145.296 Base-Backbone interact. energy: -1.184 local terms energy: -151.661223 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -479.101966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.327080 (E_RNA) where: Base-Base interactions energy: -320.074 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.618 local terms energy: -158.635164 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -445.805988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.805988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.963133 (E_RNA) where: Base-Base interactions energy: -313.634 where: short stacking energy: -126.435 Base-Backbone interact. energy: -0.852 local terms energy: -131.477068 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -459.783771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.783771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.080509 (E_RNA) where: Base-Base interactions energy: -323.749 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.207 local terms energy: -136.124589 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -402.841296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.841296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.128804 (E_RNA) where: Base-Base interactions energy: -280.718 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.235 local terms energy: -122.175721 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -393.018785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.018785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456313 (E_RNA) where: Base-Base interactions energy: -285.431 where: short stacking energy: -113.334 Base-Backbone interact. energy: -1.004 local terms energy: -107.022077 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -409.911178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.911178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.472959 (E_RNA) where: Base-Base interactions energy: -283.943 where: short stacking energy: -128.432 Base-Backbone interact. energy: -0.138 local terms energy: -126.392201 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -377.045428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.045428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.479182 (E_RNA) where: Base-Base interactions energy: -265.249 where: short stacking energy: -105.132 Base-Backbone interact. energy: -0.707 local terms energy: -111.523042 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -514.857389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988977 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.834 local terms energy: -151.583581 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -487.930689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.930689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.151999 (E_RNA) where: Base-Base interactions energy: -337.469 where: short stacking energy: -140.771 Base-Backbone interact. energy: 0.024 local terms energy: -150.707560 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -482.009074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.009074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.024502 (E_RNA) where: Base-Base interactions energy: -333.001 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.493 local terms energy: -148.530593 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -477.965897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.965897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.358486 (E_RNA) where: Base-Base interactions energy: -337.483 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.196 local terms energy: -140.679447 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -457.888729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.888729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245608 (E_RNA) where: Base-Base interactions energy: -322.895 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.398 local terms energy: -134.952229 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -426.118436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.118436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.467593 (E_RNA) where: Base-Base interactions energy: -302.516 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.195 local terms energy: -123.755873 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -393.111149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.111149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.408436 (E_RNA) where: Base-Base interactions energy: -281.849 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.334 local terms energy: -111.224942 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -387.093016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.093016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.338399 (E_RNA) where: Base-Base interactions energy: -272.729 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.185 local terms energy: -114.425216 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -419.893820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.893820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.159558 (E_RNA) where: Base-Base interactions energy: -300.958 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.232 local terms energy: -118.969692 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -381.776955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.776955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.077402 (E_RNA) where: Base-Base interactions energy: -269.224 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.214 local terms energy: -112.639162 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -517.815482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.815482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.539513 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.844 local terms energy: -155.881847 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -492.321325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.321325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590385 (E_RNA) where: Base-Base interactions energy: -334.805 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.313 local terms energy: -157.472261 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -485.773739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.773739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.403605 (E_RNA) where: Base-Base interactions energy: -336.581 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.006 local terms energy: -149.817118 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -489.938454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.938454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.517286 (E_RNA) where: Base-Base interactions energy: -332.057 where: short stacking energy: -146.487 Base-Backbone interact. energy: -1.326 local terms energy: -157.134399 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -474.174270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.174270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.829490 (E_RNA) where: Base-Base interactions energy: -334.205 where: short stacking energy: -135.633 Base-Backbone interact. energy: -1.682 local terms energy: -138.942435 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -447.087024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.087024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.316740 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.803 local terms energy: -139.326018 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -403.706557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.706557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.141481 (E_RNA) where: Base-Base interactions energy: -287.227 where: short stacking energy: -110.524 Base-Backbone interact. energy: -0.422 local terms energy: -116.492891 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -426.840300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.840300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.592644 (E_RNA) where: Base-Base interactions energy: -283.018 where: short stacking energy: -113.728 Base-Backbone interact. energy: -0.538 local terms energy: -144.035963 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -370.070293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.070293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.926844 (E_RNA) where: Base-Base interactions energy: -255.979 where: short stacking energy: -108.497 Base-Backbone interact. energy: -0.456 local terms energy: -114.491453 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -365.678201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.678201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.956039 (E_RNA) where: Base-Base interactions energy: -248.447 where: short stacking energy: -100.183 Base-Backbone interact. energy: -0.161 local terms energy: -117.348657 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -508.545213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.545213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.587680 (E_RNA) where: Base-Base interactions energy: -352.321 where: short stacking energy: -155.090 Base-Backbone interact. energy: -1.025 local terms energy: -155.241668 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -475.490264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.490264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.855080 (E_RNA) where: Base-Base interactions energy: -328.445 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.930 local terms energy: -146.479492 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -489.366463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.161955 (E_RNA) where: Base-Base interactions energy: -347.214 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.745 local terms energy: -142.202333 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -476.959986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.959986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.410640 (E_RNA) where: Base-Base interactions energy: -338.979 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.340 local terms energy: -138.091635 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -483.774961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.774961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284584 (E_RNA) where: Base-Base interactions energy: -332.680 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.862 local terms energy: -150.742632 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -453.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.094390 (E_RNA) where: Base-Base interactions energy: -326.675 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.303 local terms energy: -127.116668 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -417.199174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.199174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.887484 (E_RNA) where: Base-Base interactions energy: -292.261 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.290 local terms energy: -125.337244 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -392.384683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.384683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.836414 (E_RNA) where: Base-Base interactions energy: -280.842 where: short stacking energy: -132.058 Base-Backbone interact. energy: 0.192 local terms energy: -112.186621 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -380.275878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.275878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.953002 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.635 local terms energy: -109.202913 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -365.754940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.754940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.045903 (E_RNA) where: Base-Base interactions energy: -245.968 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.200 local terms energy: -119.876953 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -511.528106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.528106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.834302 (E_RNA) where: Base-Base interactions energy: -352.327 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.193 local terms energy: -159.314500 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -485.615404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.615404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.846266 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.444 local terms energy: -154.765281 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -487.236133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.236133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.307508 (E_RNA) where: Base-Base interactions energy: -339.660 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.115 local terms energy: -147.532944 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -474.949243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.755855 (E_RNA) where: Base-Base interactions energy: -322.176 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.003 local terms energy: -153.577002 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -473.092993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.092993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.822038 (E_RNA) where: Base-Base interactions energy: -341.005 where: short stacking energy: -145.321 Base-Backbone interact. energy: -2.391 local terms energy: -130.425789 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -445.270402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.270402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.865774 (E_RNA) where: Base-Base interactions energy: -306.007 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.313 local terms energy: -139.545730 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -451.151566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.151566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.460753 (E_RNA) where: Base-Base interactions energy: -315.132 where: short stacking energy: -131.592 Base-Backbone interact. energy: 0.148 local terms energy: -136.476139 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -414.989086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.989086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.109117 (E_RNA) where: Base-Base interactions energy: -279.098 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.289 local terms energy: -135.721701 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -381.600173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.600173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.861577 (E_RNA) where: Base-Base interactions energy: -265.450 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.256 local terms energy: -116.156089 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -372.085518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.085518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.338901 (E_RNA) where: Base-Base interactions energy: -262.511 where: short stacking energy: -102.895 Base-Backbone interact. energy: -0.723 local terms energy: -109.104964 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -502.483938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.483938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.555227 (E_RNA) where: Base-Base interactions energy: -349.199 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.540 local terms energy: -152.816208 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -465.572124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.572124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039841 (E_RNA) where: Base-Base interactions energy: -329.411 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.232 local terms energy: -136.397065 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.485 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: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -503.996704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.996704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.032886 (E_RNA) where: Base-Base interactions energy: -349.901 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.080 local terms energy: -154.052383 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -454.096708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.096708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.386889 (E_RNA) where: Base-Base interactions energy: -312.029 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.460 local terms energy: -141.897324 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -461.257419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.257419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.751568 (E_RNA) where: Base-Base interactions energy: -307.566 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.739 local terms energy: -153.446195 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -461.450458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.450458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.192824 (E_RNA) where: Base-Base interactions energy: -311.898 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.248 local terms energy: -150.047193 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -449.616396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.616396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.190379 (E_RNA) where: Base-Base interactions energy: -313.775 where: short stacking energy: -132.658 Base-Backbone interact. energy: -0.482 local terms energy: -135.933448 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -423.084582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.084582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.368900 (E_RNA) where: Base-Base interactions energy: -283.684 where: short stacking energy: -113.321 Base-Backbone interact. energy: -1.049 local terms energy: -138.635782 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -364.798928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.798928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.585864 (E_RNA) where: Base-Base interactions energy: -253.810 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.662 local terms energy: -111.113871 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -371.580408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.580408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.513583 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.029 local terms energy: -117.456034 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -517.428210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.428210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.711413 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -167.405 Base-Backbone interact. energy: -1.003 local terms energy: -157.845245 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -467.890403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.890403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.083834 (E_RNA) where: Base-Base interactions energy: -325.788 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.283 local terms energy: -142.012344 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -493.728210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.728210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.269375 (E_RNA) where: Base-Base interactions energy: -345.120 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.175 local terms energy: -148.974449 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -473.872042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.872042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916864 (E_RNA) where: Base-Base interactions energy: -337.392 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.012 local terms energy: -136.512757 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -461.109659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.109659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.361662 (E_RNA) where: Base-Base interactions energy: -317.416 where: short stacking energy: -123.241 Base-Backbone interact. energy: 0.748 local terms energy: -144.693735 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -455.057002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.057002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.616203 (E_RNA) where: Base-Base interactions energy: -312.446 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.061 local terms energy: -143.109136 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -446.801238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.293038 (E_RNA) where: Base-Base interactions energy: -303.246 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.341 local terms energy: -143.705603 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -411.251062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.251062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.598243 (E_RNA) where: Base-Base interactions energy: -279.311 where: short stacking energy: -111.213 Base-Backbone interact. energy: 2.467 local terms energy: -134.754731 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -385.468527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.468527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.910437 (E_RNA) where: Base-Base interactions energy: -268.708 where: short stacking energy: -112.116 Base-Backbone interact. energy: -1.124 local terms energy: -116.078561 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -374.975681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.975681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.373908 (E_RNA) where: Base-Base interactions energy: -269.713 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.512 local terms energy: -105.149242 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -519.178714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.178714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.890932 (E_RNA) where: Base-Base interactions energy: -351.812 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.026 local terms energy: -168.053545 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -479.132455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.132455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.477433 (E_RNA) where: Base-Base interactions energy: -334.341 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.292 local terms energy: -144.844267 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -479.689065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.689065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.238017 (E_RNA) where: Base-Base interactions energy: -323.539 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.350 local terms energy: -156.349526 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -479.655399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.655399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186269 (E_RNA) where: Base-Base interactions energy: -333.991 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.164 local terms energy: -146.031668 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -444.739488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.739488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.219586 (E_RNA) where: Base-Base interactions energy: -314.244 where: short stacking energy: -133.880 Base-Backbone interact. energy: 0.657 local terms energy: -131.632538 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -449.047159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.047159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253001 (E_RNA) where: Base-Base interactions energy: -299.942 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.632 local terms energy: -148.678726 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -404.508441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.508441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.738214 (E_RNA) where: Base-Base interactions energy: -279.664 where: short stacking energy: -114.211 Base-Backbone interact. energy: -1.638 local terms energy: -123.435915 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -408.531435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.531435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999104 (E_RNA) where: Base-Base interactions energy: -280.847 where: short stacking energy: -109.541 Base-Backbone interact. energy: 0.818 local terms energy: -128.970220 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -24.536 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -392.881950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.881950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.117964 (E_RNA) where: Base-Base interactions energy: -278.037 where: short stacking energy: -120.318 Base-Backbone interact. energy: 0.595 local terms energy: -115.676311 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -369.281899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.661133 (E_RNA) where: Base-Base interactions energy: -254.809 where: short stacking energy: -104.469 Base-Backbone interact. energy: 0.555 local terms energy: -115.407062 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -516.653980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.653980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.228793 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.331 local terms energy: -157.961908 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -489.445336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.445336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.914389 (E_RNA) where: Base-Base interactions energy: -335.102 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.296 local terms energy: -154.515506 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -482.625059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.625059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.693275 (E_RNA) where: Base-Base interactions energy: -343.049 where: short stacking energy: -142.382 Base-Backbone interact. energy: 0.100 local terms energy: -139.743743 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -459.749185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.749185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.889404 (E_RNA) where: Base-Base interactions energy: -312.586 where: short stacking energy: -129.195 Base-Backbone interact. energy: 0.806 local terms energy: -148.109029 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -467.500312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.500312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.811361 (E_RNA) where: Base-Base interactions energy: -325.344 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.833 local terms energy: -141.634274 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -459.895369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.895369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.139455 (E_RNA) where: Base-Base interactions energy: -314.187 where: short stacking energy: -141.698 Base-Backbone interact. energy: -1.377 local terms energy: -145.575811 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -422.153800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.153800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.457687 (E_RNA) where: Base-Base interactions energy: -298.777 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.223 local terms energy: -123.457893 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -396.686961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.686961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.961879 (E_RNA) where: Base-Base interactions energy: -283.848 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.323 local terms energy: -112.790662 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -390.515721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.515721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.877252 (E_RNA) where: Base-Base interactions energy: -278.075 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.282 local terms energy: -112.520426 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -364.569389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.569389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.700933 (E_RNA) where: Base-Base interactions energy: -252.921 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.124 local terms energy: -111.656414 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -503.332210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.332210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.790968 (E_RNA) where: Base-Base interactions energy: -348.475 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.299 local terms energy: -155.016949 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -491.260201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.260201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.650596 (E_RNA) where: Base-Base interactions energy: -335.005 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.353 local terms energy: -156.292259 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -485.934273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.934273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.471605 (E_RNA) where: Base-Base interactions energy: -339.838 where: short stacking energy: -154.158 Base-Backbone interact. energy: -1.384 local terms energy: -145.249524 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -464.351335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.351335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.651601 (E_RNA) where: Base-Base interactions energy: -317.105 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.677 local terms energy: -146.870538 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -456.122284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.122284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373764 (E_RNA) where: Base-Base interactions energy: -318.138 where: short stacking energy: -136.073 Base-Backbone interact. energy: -1.384 local terms energy: -136.851607 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -449.986899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.088765 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.887 local terms energy: -125.044420 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -427.814685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.814685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.941652 (E_RNA) where: Base-Base interactions energy: -292.629 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.811 local terms energy: -134.501235 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -391.456615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.689388 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.286 local terms energy: -121.835706 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -389.281050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.281050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.846731 (E_RNA) where: Base-Base interactions energy: -270.267 where: short stacking energy: -105.306 Base-Backbone interact. energy: -0.252 local terms energy: -119.327420 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -391.373447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.373447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.745268 (E_RNA) where: Base-Base interactions energy: -270.151 where: short stacking energy: -112.104 Base-Backbone interact. energy: -1.568 local terms energy: -120.025860 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -505.309619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.309619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.777464 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.045 local terms energy: -159.459318 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -42.773 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -492.404982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.404982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.497394 (E_RNA) where: Base-Base interactions energy: -337.791 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.685 local terms energy: -154.021496 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -486.832363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.832363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.100707 (E_RNA) where: Base-Base interactions energy: -329.554 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.003 local terms energy: -157.543270 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -473.611260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.718916 (E_RNA) where: Base-Base interactions energy: -324.464 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.682 local terms energy: -148.572586 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -450.135045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.135045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.166952 (E_RNA) where: Base-Base interactions energy: -313.652 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.017 local terms energy: -137.498246 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -442.489242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.489242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.812352 (E_RNA) where: Base-Base interactions energy: -320.784 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.453 local terms energy: -121.574987 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -416.868564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.868564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.072076 (E_RNA) where: Base-Base interactions energy: -292.664 where: short stacking energy: -120.177 Base-Backbone interact. energy: 1.679 local terms energy: -126.086519 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -388.078739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.078739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.598044 (E_RNA) where: Base-Base interactions energy: -262.284 where: short stacking energy: -104.503 Base-Backbone interact. energy: 0.440 local terms energy: -126.754057 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -395.296225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.296225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.510028 (E_RNA) where: Base-Base interactions energy: -282.033 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.168 local terms energy: -113.309288 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -388.107484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.107484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.565347 (E_RNA) where: Base-Base interactions energy: -277.301 where: short stacking energy: -115.430 Base-Backbone interact. energy: -1.794 local terms energy: -109.470508 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -510.842619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.842619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335139 (E_RNA) where: Base-Base interactions energy: -356.376 where: short stacking energy: -153.047 Base-Backbone interact. energy: 0.548 local terms energy: -155.507396 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -485.469762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.994875 (E_RNA) where: Base-Base interactions energy: -336.907 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.387 local terms energy: -148.700649 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -477.680258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.680258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.772203 (E_RNA) where: Base-Base interactions energy: -328.626 where: short stacking energy: -143.407 Base-Backbone interact. energy: -1.008 local terms energy: -148.138545 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -482.746757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.746757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.299342 (E_RNA) where: Base-Base interactions energy: -327.986 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.031 local terms energy: -155.282763 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -472.733507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.733507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.230811 (E_RNA) where: Base-Base interactions energy: -327.100 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.632 local terms energy: -145.498867 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -469.465552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.465552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.356880 (E_RNA) where: Base-Base interactions energy: -321.286 where: short stacking energy: -149.450 Base-Backbone interact. energy: 2.657 local terms energy: -151.727808 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -435.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.887074 (E_RNA) where: Base-Base interactions energy: -299.020 where: short stacking energy: -130.660 Base-Backbone interact. energy: 0.108 local terms energy: -136.974930 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -404.225338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.225338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.763025 (E_RNA) where: Base-Base interactions energy: -279.697 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.296 local terms energy: -124.770725 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -376.495156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.495156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.760174 (E_RNA) where: Base-Base interactions energy: -259.149 where: short stacking energy: -112.262 Base-Backbone interact. energy: 0.003 local terms energy: -117.613874 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -376.508511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.508511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555099 (E_RNA) where: Base-Base interactions energy: -257.172 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.246 local terms energy: -120.138002 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -518.251214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.251214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.630928 (E_RNA) where: Base-Base interactions energy: -360.889 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.321 local terms energy: -157.420892 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -505.761583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.761583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.991906 (E_RNA) where: Base-Base interactions energy: -340.679 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.636 local terms energy: -164.676528 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -489.088433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.088433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.144762 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.016 local terms energy: -151.347883 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -470.002487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.002487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.177984 (E_RNA) where: Base-Base interactions energy: -331.149 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.922 local terms energy: -138.107915 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -459.000411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.000411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.872325 (E_RNA) where: Base-Base interactions energy: -309.847 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.659 local terms energy: -149.366346 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -41.526 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -440.135934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.135934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.446673 (E_RNA) where: Base-Base interactions energy: -303.184 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.040 local terms energy: -137.222136 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -436.660244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.660244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.790325 (E_RNA) where: Base-Base interactions energy: -313.920 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.447 local terms energy: -122.423651 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -398.943626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.943626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.039392 (E_RNA) where: Base-Base interactions energy: -274.511 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.152 local terms energy: -124.376539 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -396.233939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.233939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.313629 (E_RNA) where: Base-Base interactions energy: -283.137 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.128 local terms energy: -113.049266 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -371.204484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.204484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.566002 (E_RNA) where: Base-Base interactions energy: -264.291 where: short stacking energy: -102.213 Base-Backbone interact. energy: -0.102 local terms energy: -107.173326 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -511.088745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.088745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.407999 (E_RNA) where: Base-Base interactions energy: -357.783 where: short stacking energy: -158.227 Base-Backbone interact. energy: -1.553 local terms energy: -152.072477 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -511.057891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.057891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.131097 (E_RNA) where: Base-Base interactions energy: -360.772 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.306 local terms energy: -150.053084 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -495.496249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.955975 (E_RNA) where: Base-Base interactions energy: -346.932 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.231 local terms energy: -148.793446 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -44.413 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -458.968837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.968837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077943 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -130.496 Base-Backbone interact. energy: -0.477 local terms energy: -135.682190 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -453.465389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.465389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.617267 (E_RNA) where: Base-Base interactions energy: -315.585 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.655 local terms energy: -137.376751 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -467.844594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.306223 (E_RNA) where: Base-Base interactions energy: -316.991 where: short stacking energy: -136.068 Base-Backbone interact. energy: 0.522 local terms energy: -151.836910 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -446.367829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.367829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.614476 (E_RNA) where: Base-Base interactions energy: -316.375 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.213 local terms energy: -130.026491 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -411.222728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.222728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.304905 (E_RNA) where: Base-Base interactions energy: -281.599 where: short stacking energy: -122.535 Base-Backbone interact. energy: -0.358 local terms energy: -129.347971 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -406.457708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.457708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.240090 (E_RNA) where: Base-Base interactions energy: -286.886 where: short stacking energy: -119.538 Base-Backbone interact. energy: 1.863 local terms energy: -122.216348 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -370.309028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.309028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.972449 (E_RNA) where: Base-Base interactions energy: -266.304 where: short stacking energy: -95.018 Base-Backbone interact. energy: 4.284 local terms energy: -108.951838 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -509.316794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.316794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.468938 (E_RNA) where: Base-Base interactions energy: -346.359 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.001 local terms energy: -163.108412 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -507.476995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.476995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.844491 (E_RNA) where: Base-Base interactions energy: -345.830 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.236 local terms energy: -161.777801 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -479.761976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.761976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.877486 (E_RNA) where: Base-Base interactions energy: -336.764 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.328 local terms energy: -142.785204 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -457.229789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.229789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.293799 (E_RNA) where: Base-Base interactions energy: -309.814 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.123 local terms energy: -147.356639 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -461.704486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.704486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.346599 (E_RNA) where: Base-Base interactions energy: -329.863 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.549 local terms energy: -131.934507 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -441.634546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.634546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.844925 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -124.225 Base-Backbone interact. energy: -0.139 local terms energy: -128.791654 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -430.368455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.368455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.669829 (E_RNA) where: Base-Base interactions energy: -291.499 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.476 local terms energy: -138.695524 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -428.288735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.288735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.051173 (E_RNA) where: Base-Base interactions energy: -303.070 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.185 local terms energy: -125.796842 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -391.810965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.957304 (E_RNA) where: Base-Base interactions energy: -266.594 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.152 local terms energy: -125.211932 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -365.061517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.061517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.793214 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -105.045 Base-Backbone interact. energy: 0.773 local terms energy: -122.380832 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -27.996 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -519.485250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.485250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.588075 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -149.323 Base-Backbone interact. energy: 0.553 local terms energy: -154.334163 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -496.627730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.627730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.799814 (E_RNA) where: Base-Base interactions energy: -331.819 where: short stacking energy: -149.333 Base-Backbone interact. energy: -1.180 local terms energy: -163.800434 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -491.601980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.601980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.770867 (E_RNA) where: Base-Base interactions energy: -341.304 where: short stacking energy: -149.454 Base-Backbone interact. energy: -0.613 local terms energy: -149.852970 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -483.543514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.543514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.751909 (E_RNA) where: Base-Base interactions energy: -337.822 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.231 local terms energy: -145.699624 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -452.689606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.689606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.845879 (E_RNA) where: Base-Base interactions energy: -313.276 where: short stacking energy: -141.294 Base-Backbone interact. energy: 0.422 local terms energy: -139.992017 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -444.794466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.794466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.892775 (E_RNA) where: Base-Base interactions energy: -314.819 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.975 local terms energy: -129.097911 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -431.051381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.051381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.599639 (E_RNA) where: Base-Base interactions energy: -289.053 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.417 local terms energy: -142.129329 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -417.064263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.064263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.166001 (E_RNA) where: Base-Base interactions energy: -296.050 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.213 local terms energy: -120.903642 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -393.969492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.969492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.041184 (E_RNA) where: Base-Base interactions energy: -288.156 where: short stacking energy: -114.191 Base-Backbone interact. energy: -0.992 local terms energy: -104.892920 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -373.576549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.576549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097704 (E_RNA) where: Base-Base interactions energy: -265.179 where: short stacking energy: -108.100 Base-Backbone interact. energy: -0.020 local terms energy: -108.898394 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -505.498441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703033 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.267 local terms energy: -151.636138 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -512.440860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.440860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652388 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.405 local terms energy: -160.539619 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -499.036110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.036110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.434095 (E_RNA) where: Base-Base interactions energy: -337.335 where: short stacking energy: -148.370 Base-Backbone interact. energy: -1.034 local terms energy: -161.065523 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -477.675112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.675112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.890290 (E_RNA) where: Base-Base interactions energy: -337.535 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.756 local terms energy: -139.598765 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -449.493351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.493351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.151412 (E_RNA) where: Base-Base interactions energy: -306.383 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.198 local terms energy: -143.570325 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -435.260301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.260301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.101239 (E_RNA) where: Base-Base interactions energy: -313.494 where: short stacking energy: -128.855 Base-Backbone interact. energy: -0.433 local terms energy: -122.174403 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -450.557512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.557512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.864509 (E_RNA) where: Base-Base interactions energy: -315.905 where: short stacking energy: -128.202 Base-Backbone interact. energy: -1.678 local terms energy: -133.281902 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -387.805024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.805024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.971552 (E_RNA) where: Base-Base interactions energy: -278.434 where: short stacking energy: -117.906 Base-Backbone interact. energy: 1.040 local terms energy: -110.577996 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -384.512705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.512705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.127789 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.184 local terms energy: -124.592675 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -376.171896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.171896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.552833 (E_RNA) where: Base-Base interactions energy: -254.794 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.408 local terms energy: -121.351222 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -517.303447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.303447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.486536 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -154.105 Base-Backbone interact. energy: -1.572 local terms energy: -157.485342 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -501.293347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.293347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.804543 (E_RNA) where: Base-Base interactions energy: -341.212 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.151 local terms energy: -160.441272 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -490.145355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.145355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.428462 (E_RNA) where: Base-Base interactions energy: -333.869 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.423 local terms energy: -156.136535 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -483.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.029094 (E_RNA) where: Base-Base interactions energy: -334.701 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.244 local terms energy: -149.084468 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -451.663704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.663704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.158383 (E_RNA) where: Base-Base interactions energy: -307.482 where: short stacking energy: -139.238 Base-Backbone interact. energy: -1.221 local terms energy: -143.455847 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -431.599194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.599194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.625683 (E_RNA) where: Base-Base interactions energy: -290.869 where: short stacking energy: -127.975 Base-Backbone interact. energy: -1.898 local terms energy: -138.858285 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -443.499480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.499480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.712767 (E_RNA) where: Base-Base interactions energy: -313.018 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.707 local terms energy: -129.988468 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -390.983527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.500261 (E_RNA) where: Base-Base interactions energy: -284.496 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.159 local terms energy: -106.845658 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -374.610998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.610998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869855 (E_RNA) where: Base-Base interactions energy: -274.243 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.335 local terms energy: -100.292373 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -378.691503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.691503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212674 (E_RNA) where: Base-Base interactions energy: -259.737 where: short stacking energy: -120.491 Base-Backbone interact. energy: -0.727 local terms energy: -118.747926 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -519.044921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.044921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.400854 (E_RNA) where: Base-Base interactions energy: -356.835 where: short stacking energy: -159.898 Base-Backbone interact. energy: -1.404 local terms energy: -161.161197 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -497.912024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.912024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161113 (E_RNA) where: Base-Base interactions energy: -341.516 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.647 local terms energy: -155.998333 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -499.765947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.893017 (E_RNA) where: Base-Base interactions energy: -341.747 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.808 local terms energy: -157.338149 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -463.391746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.391746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.630551 (E_RNA) where: Base-Base interactions energy: -324.075 where: short stacking energy: -137.330 Base-Backbone interact. energy: -1.486 local terms energy: -138.069583 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -464.081834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.081834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216667 (E_RNA) where: Base-Base interactions energy: -322.419 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.216 local terms energy: -141.581553 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -432.026153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.026153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.419936 (E_RNA) where: Base-Base interactions energy: -298.620 where: short stacking energy: -124.995 Base-Backbone interact. energy: -0.186 local terms energy: -133.614719 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -424.817726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.817726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.843838 (E_RNA) where: Base-Base interactions energy: -310.237 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.609 local terms energy: -113.997935 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -371.224849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.224849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.774090 (E_RNA) where: Base-Base interactions energy: -263.003 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.107 local terms energy: -108.663660 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -366.868011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.868011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.313087 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.727 local terms energy: -110.966144 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -366.308968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.308968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.734995 (E_RNA) where: Base-Base interactions energy: -251.655 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.136 local terms energy: -114.944038 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -502.575058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.575058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.630612 (E_RNA) where: Base-Base interactions energy: -344.338 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.976 local terms energy: -157.316293 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -510.889668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.889668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.977471 (E_RNA) where: Base-Base interactions energy: -356.213 where: short stacking energy: -166.212 Base-Backbone interact. energy: 0.422 local terms energy: -155.185942 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -486.651469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.651469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.327938 (E_RNA) where: Base-Base interactions energy: -339.280 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.074 local terms energy: -147.974191 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -466.079336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.364614 (E_RNA) where: Base-Base interactions energy: -318.888 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.819 local terms energy: -146.657705 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -469.276992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.276992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.468747 (E_RNA) where: Base-Base interactions energy: -327.031 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.662 local terms energy: -141.774824 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -459.004180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.004180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.380126 (E_RNA) where: Base-Base interactions energy: -322.325 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.088 local terms energy: -136.967247 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -405.473305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.473305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.231419 (E_RNA) where: Base-Base interactions energy: -275.847 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.050 local terms energy: -130.334000 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -389.898074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.898074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.977487 (E_RNA) where: Base-Base interactions energy: -277.015 where: short stacking energy: -114.838 Base-Backbone interact. energy: 0.056 local terms energy: -113.019405 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -391.287396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.287396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.616180 (E_RNA) where: Base-Base interactions energy: -258.644 where: short stacking energy: -108.568 Base-Backbone interact. energy: -0.210 local terms energy: -132.762209 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -374.941066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.941066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312766 (E_RNA) where: Base-Base interactions energy: -250.017 where: short stacking energy: -103.277 Base-Backbone interact. energy: -1.120 local terms energy: -124.175633 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -512.343474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.343474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.600651 (E_RNA) where: Base-Base interactions energy: -343.118 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.022 local terms energy: -169.460592 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -501.986021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.986021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.282420 (E_RNA) where: Base-Base interactions energy: -344.262 where: short stacking energy: -142.814 Base-Backbone interact. energy: 0.043 local terms energy: -158.063874 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -479.395578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.395578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935540 (E_RNA) where: Base-Base interactions energy: -336.378 where: short stacking energy: -145.851 Base-Backbone interact. energy: -1.168 local terms energy: -142.389369 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -486.923147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.266418 (E_RNA) where: Base-Base interactions energy: -335.601 where: short stacking energy: -149.282 Base-Backbone interact. energy: 0.346 local terms energy: -152.011914 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -465.838698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.838698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.436488 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -133.766 Base-Backbone interact. energy: -0.546 local terms energy: -142.037041 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -410.694575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.694575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.746317 (E_RNA) where: Base-Base interactions energy: -272.810 where: short stacking energy: -120.205 Base-Backbone interact. energy: 0.411 local terms energy: -138.347381 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -429.308432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.308432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.498896 (E_RNA) where: Base-Base interactions energy: -286.166 where: short stacking energy: -124.108 Base-Backbone interact. energy: 0.495 local terms energy: -143.828096 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -376.799595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.799595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.244695 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.959 local terms energy: -125.894727 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -364.991918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.991918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.414622 (E_RNA) where: Base-Base interactions energy: -261.641 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.876 local terms energy: -102.897710 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -368.347989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.575960 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -100.826 Base-Backbone interact. energy: -1.010 local terms energy: -120.036581 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -516.599857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.599857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.945686 (E_RNA) where: Base-Base interactions energy: -352.062 where: short stacking energy: -158.244 Base-Backbone interact. energy: -1.112 local terms energy: -163.771447 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -495.696876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.891917 (E_RNA) where: Base-Base interactions energy: -347.522 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.067 local terms energy: -148.302377 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -498.383096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.383096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.585338 (E_RNA) where: Base-Base interactions energy: -343.601 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.162 local terms energy: -154.822373 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -476.818895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.818895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.533876 (E_RNA) where: Base-Base interactions energy: -324.085 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.351 local terms energy: -153.097946 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -460.445140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.445140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.664125 (E_RNA) where: Base-Base interactions energy: -303.201 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.154 local terms energy: -157.309163 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -430.977578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.977578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.276486 (E_RNA) where: Base-Base interactions energy: -308.821 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.163 local terms energy: -122.292622 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -429.534676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.534676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.995976 (E_RNA) where: Base-Base interactions energy: -306.463 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.973 local terms energy: -122.560026 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -399.459975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.459975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.655270 (E_RNA) where: Base-Base interactions energy: -265.119 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.556 local terms energy: -133.980064 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -407.132410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.132410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.497234 (E_RNA) where: Base-Base interactions energy: -272.658 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.627 local terms energy: -134.211738 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -366.225172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.225172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695519 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -103.650 Base-Backbone interact. energy: 0.558 local terms energy: -105.816672 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -507.553997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.553997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259522 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.103 local terms energy: -152.608328 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.706 (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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -496.086222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.086222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.211659 (E_RNA) where: Base-Base interactions energy: -337.712 where: short stacking energy: -142.033 Base-Backbone interact. energy: -1.495 local terms energy: -157.004225 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -488.972006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431961 (E_RNA) where: Base-Base interactions energy: -344.091 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.695 local terms energy: -144.645791 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.347 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -485.495494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.606685 (E_RNA) where: Base-Base interactions energy: -335.100 where: short stacking energy: -133.740 Base-Backbone interact. energy: -1.203 local terms energy: -149.304040 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -464.197881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.197881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.511378 (E_RNA) where: Base-Base interactions energy: -316.523 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.004 local terms energy: -147.984594 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -440.768796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.768796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.834307 (E_RNA) where: Base-Base interactions energy: -321.225 where: short stacking energy: -132.387 Base-Backbone interact. energy: 0.763 local terms energy: -120.372670 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -435.001181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.001181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.595726 (E_RNA) where: Base-Base interactions energy: -311.875 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.561 local terms energy: -123.159480 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -397.035790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.035790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.624125 (E_RNA) where: Base-Base interactions energy: -281.894 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.113 local terms energy: -115.616720 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.588 (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: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -418.826052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.826052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.031643 (E_RNA) where: Base-Base interactions energy: -291.931 where: short stacking energy: -125.225 Base-Backbone interact. energy: -1.594 local terms energy: -125.506334 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -358.565183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.565183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.301925 (E_RNA) where: Base-Base interactions energy: -253.167 where: short stacking energy: -101.549 Base-Backbone interact. energy: 0.275 local terms energy: -106.409885 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -505.334406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.334406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.005248 (E_RNA) where: Base-Base interactions energy: -351.412 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.253 local terms energy: -154.340645 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -39.447 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -500.371113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.371113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.554578 (E_RNA) where: Base-Base interactions energy: -342.956 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.843 local terms energy: -156.755901 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -477.040553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.040553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265072 (E_RNA) where: Base-Base interactions energy: -325.240 where: short stacking energy: -139.078 Base-Backbone interact. energy: -0.421 local terms energy: -151.603526 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -484.767543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.767543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.001285 (E_RNA) where: Base-Base interactions energy: -352.351 where: short stacking energy: -159.690 Base-Backbone interact. energy: -1.337 local terms energy: -131.312626 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -466.283229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.283229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.450463 (E_RNA) where: Base-Base interactions energy: -316.774 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.125 local terms energy: -149.551748 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -454.335701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.335701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.922113 (E_RNA) where: Base-Base interactions energy: -317.468 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.072 local terms energy: -137.383038 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -409.123566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.123566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.683191 (E_RNA) where: Base-Base interactions energy: -280.709 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.331 local terms energy: -128.643406 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -403.743017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.743017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.139625 (E_RNA) where: Base-Base interactions energy: -277.393 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.133 local terms energy: -126.613724 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -367.577780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.577780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.227647 (E_RNA) where: Base-Base interactions energy: -253.950 where: short stacking energy: -104.602 Base-Backbone interact. energy: -0.523 local terms energy: -113.754513 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -400.972049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.972049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.445610 (E_RNA) where: Base-Base interactions energy: -294.281 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.525 local terms energy: -106.639703 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -505.673985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.673985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.979076 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -154.545 Base-Backbone interact. energy: -1.145 local terms energy: -157.468763 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -496.527539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.527539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.550137 (E_RNA) where: Base-Base interactions energy: -333.868 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.030 local terms energy: -162.651485 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.023 (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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -498.274104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.274104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.514503 (E_RNA) where: Base-Base interactions energy: -339.401 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.027 local terms energy: -159.085965 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -471.415148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.415148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.439098 (E_RNA) where: Base-Base interactions energy: -325.490 where: short stacking energy: -131.330 Base-Backbone interact. energy: 0.860 local terms energy: -146.809939 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -457.471336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.471336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.855654 (E_RNA) where: Base-Base interactions energy: -320.881 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.246 local terms energy: -136.727794 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -458.550526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.550526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.758821 (E_RNA) where: Base-Base interactions energy: -327.821 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.202 local terms energy: -130.735681 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -436.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.899663 (E_RNA) where: Base-Base interactions energy: -318.562 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.608 local terms energy: -117.729582 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -390.261252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.261252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.437447 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.766 local terms energy: -120.585028 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -394.730326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.730326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.993072 (E_RNA) where: Base-Base interactions energy: -273.601 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.346 local terms energy: -121.046641 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -410.409310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.409310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.678448 (E_RNA) where: Base-Base interactions energy: -279.812 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.379 local terms energy: -130.488000 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -505.069792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.069792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061101 (E_RNA) where: Base-Base interactions energy: -350.542 where: short stacking energy: -155.109 Base-Backbone interact. energy: -1.613 local terms energy: -153.905756 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -505.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.983662 (E_RNA) where: Base-Base interactions energy: -350.425 where: short stacking energy: -146.722 Base-Backbone interact. energy: 0.278 local terms energy: -155.837128 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -489.709965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.709965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.745243 (E_RNA) where: Base-Base interactions energy: -342.158 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.250 local terms energy: -147.337289 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -455.222319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.222319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.243647 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.247 local terms energy: -135.301375 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -458.657902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.657902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820626 (E_RNA) where: Base-Base interactions energy: -321.541 where: short stacking energy: -130.330 Base-Backbone interact. energy: 0.781 local terms energy: -138.061301 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -442.086222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.086222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.676921 (E_RNA) where: Base-Base interactions energy: -314.623 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.948 local terms energy: -127.105986 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -426.690574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.690574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.152636 (E_RNA) where: Base-Base interactions energy: -289.633 where: short stacking energy: -123.877 Base-Backbone interact. energy: 1.719 local terms energy: -139.238582 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -390.686140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.686140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.852560 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -107.774 Base-Backbone interact. energy: 0.301 local terms energy: -120.094364 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -399.391228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.391228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.471865 (E_RNA) where: Base-Base interactions energy: -274.139 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.149 local terms energy: -126.183827 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -30.740 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -384.007055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.007055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.464783 (E_RNA) where: Base-Base interactions energy: -266.044 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.965 local terms energy: -117.456433 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -513.762596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.762596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.935832 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.757 local terms energy: -155.086023 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -484.749620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.749620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.423801 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -139.185 Base-Backbone interact. energy: 0.388 local terms energy: -140.155585 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -508.741943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.741943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.820467 (E_RNA) where: Base-Base interactions energy: -354.016 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.034 local terms energy: -154.770568 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -456.558160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.558160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.161086 (E_RNA) where: Base-Base interactions energy: -325.643 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.233 local terms energy: -131.284343 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -444.639046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.492556 (E_RNA) where: Base-Base interactions energy: -302.179 where: short stacking energy: -136.536 Base-Backbone interact. energy: -1.808 local terms energy: -141.505821 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -431.583094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.583094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.693350 (E_RNA) where: Base-Base interactions energy: -302.064 where: short stacking energy: -126.704 Base-Backbone interact. energy: -0.094 local terms energy: -129.535661 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -424.183811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.689130 (E_RNA) where: Base-Base interactions energy: -297.762 where: short stacking energy: -120.211 Base-Backbone interact. energy: -0.490 local terms energy: -126.436940 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -416.758720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.758720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.181443 (E_RNA) where: Base-Base interactions energy: -290.390 where: short stacking energy: -128.419 Base-Backbone interact. energy: -0.664 local terms energy: -126.127445 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -397.414043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.414043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.726696 (E_RNA) where: Base-Base interactions energy: -276.671 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.224 local terms energy: -120.831581 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -406.959607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.959607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.111020 (E_RNA) where: Base-Base interactions energy: -279.521 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.397 local terms energy: -127.193395 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -514.323241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.870198 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -166.914 Base-Backbone interact. energy: -2.764 local terms energy: -164.916326 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -511.819885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.819885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299791 (E_RNA) where: Base-Base interactions energy: -340.382 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.418 local terms energy: -171.499292 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -482.713429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.713429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.986922 (E_RNA) where: Base-Base interactions energy: -327.425 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.538 local terms energy: -155.023337 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -441.021881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.021881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.308209 (E_RNA) where: Base-Base interactions energy: -310.247 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.035 local terms energy: -131.026086 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -442.197317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.197317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.361359 (E_RNA) where: Base-Base interactions energy: -308.074 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.228 local terms energy: -134.059396 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -437.323815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.323815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.891075 (E_RNA) where: Base-Base interactions energy: -312.004 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.397 local terms energy: -125.490681 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -451.737765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.737765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.122108 (E_RNA) where: Base-Base interactions energy: -315.735 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.446 local terms energy: -135.941088 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -408.233138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.233138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.156062 (E_RNA) where: Base-Base interactions energy: -280.154 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.236 local terms energy: -128.766175 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -405.844835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.844835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.828111 (E_RNA) where: Base-Base interactions energy: -282.791 where: short stacking energy: -122.769 Base-Backbone interact. energy: 0.175 local terms energy: -124.213046 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -385.203455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.203455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320605 (E_RNA) where: Base-Base interactions energy: -273.724 where: short stacking energy: -118.438 Base-Backbone interact. energy: 0.419 local terms energy: -112.015218 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -503.806524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.806524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.009832 (E_RNA) where: Base-Base interactions energy: -343.797 where: short stacking energy: -157.087 Base-Backbone interact. energy: -2.013 local terms energy: -158.199587 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -491.784960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.784960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.903485 (E_RNA) where: Base-Base interactions energy: -341.747 where: short stacking energy: -152.286 Base-Backbone interact. energy: 0.166 local terms energy: -150.323013 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -487.446819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.692646 (E_RNA) where: Base-Base interactions energy: -328.629 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.199 local terms energy: -158.864770 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -446.021051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.021051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.061784 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -123.051 Base-Backbone interact. energy: -1.117 local terms energy: -125.056815 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -440.034716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.435467 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -140.646 Base-Backbone interact. energy: -1.555 local terms energy: -133.047022 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -445.979575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.979575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.202159 (E_RNA) where: Base-Base interactions energy: -303.673 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.124 local terms energy: -142.404927 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -440.924143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.924143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.191218 (E_RNA) where: Base-Base interactions energy: -307.282 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.164 local terms energy: -133.745898 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -412.250897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.250897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.878776 (E_RNA) where: Base-Base interactions energy: -272.527 where: short stacking energy: -114.938 Base-Backbone interact. energy: -1.260 local terms energy: -139.091532 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -383.679956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.679956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.128998 (E_RNA) where: Base-Base interactions energy: -267.873 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.057 local terms energy: -116.199416 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -364.645984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.645984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.159092 (E_RNA) where: Base-Base interactions energy: -251.584 where: short stacking energy: -96.077 Base-Backbone interact. energy: 1.699 local terms energy: -115.274251 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -499.316505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.316505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.705106 (E_RNA) where: Base-Base interactions energy: -346.475 where: short stacking energy: -148.296 Base-Backbone interact. energy: 2.425 local terms energy: -155.655439 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -487.367401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.367401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.072918 (E_RNA) where: Base-Base interactions energy: -330.036 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.126 local terms energy: -157.911064 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.706 (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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -485.318104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.318104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359098 (E_RNA) where: Base-Base interactions energy: -341.540 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.552 local terms energy: -143.266813 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -462.905091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.905091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.135159 (E_RNA) where: Base-Base interactions energy: -316.854 where: short stacking energy: -131.286 Base-Backbone interact. energy: 0.298 local terms energy: -146.579448 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -446.971435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.971435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.006617 (E_RNA) where: Base-Base interactions energy: -309.192 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.804 local terms energy: -137.010268 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -420.694282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.694282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.988391 (E_RNA) where: Base-Base interactions energy: -289.034 where: short stacking energy: -132.826 Base-Backbone interact. energy: 1.863 local terms energy: -133.817407 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -417.961964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.961964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.021822 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.011 local terms energy: -120.900143 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -420.242779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.242779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.805734 (E_RNA) where: Base-Base interactions energy: -287.372 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.183 local terms energy: -136.251188 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -367.857087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.857087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.450000 (E_RNA) where: Base-Base interactions energy: -261.685 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.047 local terms energy: -106.718276 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -366.804549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.804549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.442983 (E_RNA) where: Base-Base interactions energy: -251.579 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.319 local terms energy: -115.545393 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -493.467463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.467463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.023300 (E_RNA) where: Base-Base interactions energy: -330.045 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.613 local terms energy: -163.365177 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -486.942010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.942010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.319572 (E_RNA) where: Base-Base interactions energy: -335.879 where: short stacking energy: -150.841 Base-Backbone interact. energy: 0.662 local terms energy: -152.102724 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -506.734895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.734895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194368 (E_RNA) where: Base-Base interactions energy: -349.192 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.423 local terms energy: -157.579502 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -451.773434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.773434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.070311 (E_RNA) where: Base-Base interactions energy: -312.496 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.801 local terms energy: -138.773195 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -469.459291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.505708 (E_RNA) where: Base-Base interactions energy: -324.375 where: short stacking energy: -140.464 Base-Backbone interact. energy: -1.115 local terms energy: -144.015471 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -443.236941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.236941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.716939 (E_RNA) where: Base-Base interactions energy: -307.180 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.266 local terms energy: -136.270434 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -431.233784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.233784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.543108 (E_RNA) where: Base-Base interactions energy: -299.893 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.471 local terms energy: -131.178544 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -396.815718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.815718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.060878 (E_RNA) where: Base-Base interactions energy: -271.314 where: short stacking energy: -116.895 Base-Backbone interact. energy: -0.246 local terms energy: -125.501468 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -411.407108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.407108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.991261 (E_RNA) where: Base-Base interactions energy: -283.630 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.324 local terms energy: -131.037387 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -377.787502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.787502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.243161 (E_RNA) where: Base-Base interactions energy: -272.297 where: short stacking energy: -121.047 Base-Backbone interact. energy: 0.063 local terms energy: -106.009208 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -498.143859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.272546 (E_RNA) where: Base-Base interactions energy: -345.344 where: short stacking energy: -141.770 Base-Backbone interact. energy: -2.400 local terms energy: -150.529048 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -500.282738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.282738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.586413 (E_RNA) where: Base-Base interactions energy: -347.036 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.091 local terms energy: -153.459915 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -496.740337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.740337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.953639 (E_RNA) where: Base-Base interactions energy: -340.037 where: short stacking energy: -151.380 Base-Backbone interact. energy: -1.688 local terms energy: -155.228356 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -459.576208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.576208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.010897 (E_RNA) where: Base-Base interactions energy: -321.123 where: short stacking energy: -143.149 Base-Backbone interact. energy: -1.279 local terms energy: -137.608848 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -459.413670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.111613 (E_RNA) where: Base-Base interactions energy: -324.106 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.153 local terms energy: -135.852458 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -452.300085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.300085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.638859 (E_RNA) where: Base-Base interactions energy: -330.090 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.398 local terms energy: -122.150481 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -403.191760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.191760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.398162 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -113.823 Base-Backbone interact. energy: 0.549 local terms energy: -134.282631 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -385.210631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.210631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.841735 (E_RNA) where: Base-Base interactions energy: -259.174 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.009 local terms energy: -126.658377 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -365.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.119137 (E_RNA) where: Base-Base interactions energy: -256.129 where: short stacking energy: -110.498 Base-Backbone interact. energy: 4.096 local terms energy: -114.085342 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -381.076367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.076367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.596111 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.579 local terms energy: -121.721630 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -501.193176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.193176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337551 (E_RNA) where: Base-Base interactions energy: -346.034 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.377 local terms energy: -154.927179 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -493.327177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263058 (E_RNA) where: Base-Base interactions energy: -336.791 where: short stacking energy: -154.345 Base-Backbone interact. energy: -1.100 local terms energy: -156.372562 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.936 (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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -495.123843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.393597 (E_RNA) where: Base-Base interactions energy: -336.164 where: short stacking energy: -144.185 Base-Backbone interact. energy: -0.741 local terms energy: -158.488513 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -484.875204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.875204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.069976 (E_RNA) where: Base-Base interactions energy: -341.908 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.127 local terms energy: -143.034246 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -457.107581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.107581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.266429 (E_RNA) where: Base-Base interactions energy: -303.623 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.840 local terms energy: -152.803639 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -443.228177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.228177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.645835 (E_RNA) where: Base-Base interactions energy: -320.671 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.167 local terms energy: -122.808125 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -383.135557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.135557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.564759 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.947 local terms energy: -116.523361 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -379.878723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.471197 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -100.742 Base-Backbone interact. energy: -0.489 local terms energy: -119.563480 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -380.292677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.292677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.122922 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.462 local terms energy: -111.130235 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -396.178156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.300297 (E_RNA) where: Base-Base interactions energy: -279.276 where: short stacking energy: -120.843 Base-Backbone interact. energy: -0.666 local terms energy: -116.357943 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -508.459216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.459216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.527830 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.451 local terms energy: -162.357364 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -495.564372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.564372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.352387 (E_RNA) where: Base-Base interactions energy: -340.867 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.884 local terms energy: -154.601049 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -482.256256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.256256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.642979 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.551 local terms energy: -149.504739 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -479.241717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.241717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.458098 (E_RNA) where: Base-Base interactions energy: -328.018 where: short stacking energy: -138.236 Base-Backbone interact. energy: 0.317 local terms energy: -151.757105 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -471.575514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.575514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.174053 (E_RNA) where: Base-Base interactions energy: -325.155 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.093 local terms energy: -146.925544 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -41.186 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -432.266294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.266294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.629261 (E_RNA) where: Base-Base interactions energy: -292.091 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.080 local terms energy: -140.458022 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -392.900423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.900423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.953892 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -96.377 Base-Backbone interact. energy: 1.082 local terms energy: -137.653938 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -393.597256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.597256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.316890 (E_RNA) where: Base-Base interactions energy: -267.009 where: short stacking energy: -109.123 Base-Backbone interact. energy: -0.933 local terms energy: -126.374263 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -383.424706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.424706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.787487 (E_RNA) where: Base-Base interactions energy: -263.416 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.514 local terms energy: -119.857296 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -383.214808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.214808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.705073 (E_RNA) where: Base-Base interactions energy: -264.943 where: short stacking energy: -108.633 Base-Backbone interact. energy: -0.324 local terms energy: -118.437374 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -501.383030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.383030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.188841 (E_RNA) where: Base-Base interactions energy: -345.425 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.314 local terms energy: -156.450433 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -501.642017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.642017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.965785 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -148.508 Base-Backbone interact. energy: -1.498 local terms energy: -159.756917 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -489.925152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.925152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329176 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.008 local terms energy: -155.138618 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -469.188344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.188344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.244515 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.168 local terms energy: -139.845079 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -465.124593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.124593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.494107 (E_RNA) where: Base-Base interactions energy: -329.289 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.644 local terms energy: -135.560514 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -456.017571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.017571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074660 (E_RNA) where: Base-Base interactions energy: -317.700 where: short stacking energy: -140.877 Base-Backbone interact. energy: -1.126 local terms energy: -137.248527 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -429.031486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.031486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.245025 (E_RNA) where: Base-Base interactions energy: -291.349 where: short stacking energy: -133.954 Base-Backbone interact. energy: -0.358 local terms energy: -137.537741 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -384.774549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.774549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.250883 (E_RNA) where: Base-Base interactions energy: -256.867 where: short stacking energy: -97.401 Base-Backbone interact. energy: -1.282 local terms energy: -127.102039 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -376.946369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.946369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.951830 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -101.575 Base-Backbone interact. energy: -0.093 local terms energy: -116.455685 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.005 (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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -402.255164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.255164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.302150 (E_RNA) where: Base-Base interactions energy: -288.699 where: short stacking energy: -119.354 Base-Backbone interact. energy: 0.548 local terms energy: -114.151262 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -494.027483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.027483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.379537 (E_RNA) where: Base-Base interactions energy: -351.925 where: short stacking energy: -145.910 Base-Backbone interact. energy: 1.557 local terms energy: -144.011076 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -492.687568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.687568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.295190 (E_RNA) where: Base-Base interactions energy: -348.430 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.011 local terms energy: -144.854384 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -478.621568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.621568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.187897 (E_RNA) where: Base-Base interactions energy: -331.886 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.244 local terms energy: -147.057860 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -450.417946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.417946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.543539 (E_RNA) where: Base-Base interactions energy: -308.514 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.904 local terms energy: -141.125367 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -466.615934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.615934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.858046 (E_RNA) where: Base-Base interactions energy: -332.486 where: short stacking energy: -148.966 Base-Backbone interact. energy: 0.079 local terms energy: -134.450936 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -449.444223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.444223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.068471 (E_RNA) where: Base-Base interactions energy: -308.646 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.528 local terms energy: -140.894567 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -434.247760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.247760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.324003 (E_RNA) where: Base-Base interactions energy: -309.950 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.182 local terms energy: -124.191970 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -396.294654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.294654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.861537 (E_RNA) where: Base-Base interactions energy: -265.065 where: short stacking energy: -109.469 Base-Backbone interact. energy: 1.503 local terms energy: -133.299376 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -401.709031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.709031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.606385 (E_RNA) where: Base-Base interactions energy: -281.888 where: short stacking energy: -126.093 Base-Backbone interact. energy: -1.367 local terms energy: -119.351550 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -367.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.152158 (E_RNA) where: Base-Base interactions energy: -257.992 where: short stacking energy: -100.427 Base-Backbone interact. energy: -1.282 local terms energy: -107.877607 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -512.139700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.139700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.406291 (E_RNA) where: Base-Base interactions energy: -355.354 where: short stacking energy: -148.540 Base-Backbone interact. energy: -1.371 local terms energy: -155.680688 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -506.695791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.089165 (E_RNA) where: Base-Base interactions energy: -345.386 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.891 local terms energy: -160.812316 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -460.935516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.935516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.560227 (E_RNA) where: Base-Base interactions energy: -317.455 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.481 local terms energy: -143.624809 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -462.632925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.786846 (E_RNA) where: Base-Base interactions energy: -309.402 where: short stacking energy: -128.924 Base-Backbone interact. energy: -2.687 local terms energy: -150.698005 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -457.714387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.714387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.839932 (E_RNA) where: Base-Base interactions energy: -306.093 where: short stacking energy: -137.022 Base-Backbone interact. energy: 0.237 local terms energy: -151.984329 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -428.607740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.607740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.685070 (E_RNA) where: Base-Base interactions energy: -294.234 where: short stacking energy: -127.169 Base-Backbone interact. energy: 1.160 local terms energy: -136.610678 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -38.778 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -429.955067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.955067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.250891 (E_RNA) where: Base-Base interactions energy: -291.981 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.361 local terms energy: -137.909012 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -402.808856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.808856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.990247 (E_RNA) where: Base-Base interactions energy: -277.899 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.107 local terms energy: -124.984206 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -375.679408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.679408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.264727 (E_RNA) where: Base-Base interactions energy: -250.755 where: short stacking energy: -100.986 Base-Backbone interact. energy: -0.101 local terms energy: -125.408404 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -384.765042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.917406 (E_RNA) where: Base-Base interactions energy: -265.048 where: short stacking energy: -107.323 Base-Backbone interact. energy: -2.141 local terms energy: -117.728466 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -504.685254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.685254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.002956 (E_RNA) where: Base-Base interactions energy: -351.520 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.589 local terms energy: -152.893539 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -494.903040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.903040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.247792 (E_RNA) where: Base-Base interactions energy: -339.495 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.736 local terms energy: -155.017096 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -480.230427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.230427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.516287 (E_RNA) where: Base-Base interactions energy: -327.768 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.381 local terms energy: -152.367360 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -450.356884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.356884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.068254 (E_RNA) where: Base-Base interactions energy: -308.660 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.139 local terms energy: -142.268478 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -426.805090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.805090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.103494 (E_RNA) where: Base-Base interactions energy: -293.129 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.657 local terms energy: -133.318150 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -425.961059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.961059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.576318 (E_RNA) where: Base-Base interactions energy: -296.897 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.317 local terms energy: -129.362564 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -411.785062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.785062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.037516 (E_RNA) where: Base-Base interactions energy: -289.237 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.722 local terms energy: -122.078370 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -419.827292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.827292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.421442 (E_RNA) where: Base-Base interactions energy: -288.159 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.095 local terms energy: -132.168137 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -424.037611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.037611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.119076 (E_RNA) where: Base-Base interactions energy: -290.807 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.527 local terms energy: -132.784593 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -366.416548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.416548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.364992 (E_RNA) where: Base-Base interactions energy: -256.372 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.109 local terms energy: -110.883001 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.948 (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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -516.731582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.731582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.903191 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.209 local terms energy: -158.247361 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -496.120723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.485934 (E_RNA) where: Base-Base interactions energy: -336.906 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.809 local terms energy: -158.771655 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -475.850074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.850074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.501418 (E_RNA) where: Base-Base interactions energy: -338.031 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.182 local terms energy: -138.288697 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -446.466276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.466276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.527495 (E_RNA) where: Base-Base interactions energy: -312.176 where: short stacking energy: -127.751 Base-Backbone interact. energy: 0.305 local terms energy: -134.655889 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -423.496966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.496966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.245299 (E_RNA) where: Base-Base interactions energy: -286.929 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.508 local terms energy: -136.808548 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -432.620504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.620504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.049467 (E_RNA) where: Base-Base interactions energy: -293.811 where: short stacking energy: -124.702 Base-Backbone interact. energy: -1.400 local terms energy: -137.838954 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -408.345286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.345286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.907527 (E_RNA) where: Base-Base interactions energy: -277.786 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.491 local terms energy: -130.631079 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -424.594441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.594441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.965314 (E_RNA) where: Base-Base interactions energy: -283.678 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.058 local terms energy: -141.229018 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -407.054133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.054133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.151876 (E_RNA) where: Base-Base interactions energy: -291.047 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.513 local terms energy: -116.592092 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -379.565649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.899071 (E_RNA) where: Base-Base interactions energy: -256.221 where: short stacking energy: -106.035 Base-Backbone interact. energy: -0.643 local terms energy: -123.035260 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -517.358254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.910054 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -159.595 Base-Backbone interact. energy: -1.148 local terms energy: -164.220296 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -498.373532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.373532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.735165 (E_RNA) where: Base-Base interactions energy: -339.258 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.012 local terms energy: -159.464606 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -457.147028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.147028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245378 (E_RNA) where: Base-Base interactions energy: -306.771 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.160 local terms energy: -151.314143 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -463.727785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.727785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.047601 (E_RNA) where: Base-Base interactions energy: -327.381 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.633 local terms energy: -136.034006 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -454.523372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.523372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.147741 (E_RNA) where: Base-Base interactions energy: -324.740 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.757 local terms energy: -129.650836 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -440.729285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.729285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.508391 (E_RNA) where: Base-Base interactions energy: -312.315 where: short stacking energy: -135.003 Base-Backbone interact. energy: 1.063 local terms energy: -130.256579 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -448.247876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.247876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.367496 (E_RNA) where: Base-Base interactions energy: -313.408 where: short stacking energy: -136.596 Base-Backbone interact. energy: -0.055 local terms energy: -134.904150 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -409.797563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.797563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.189746 (E_RNA) where: Base-Base interactions energy: -280.638 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.499 local terms energy: -129.053237 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -423.447753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.447753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.853101 (E_RNA) where: Base-Base interactions energy: -305.369 where: short stacking energy: -120.706 Base-Backbone interact. energy: 0.110 local terms energy: -118.594014 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -385.784419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.784419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026798 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -124.588 Base-Backbone interact. energy: -2.069 local terms energy: -118.069643 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -516.311616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.311616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602602 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.007 local terms energy: -154.866114 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -488.640387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.640387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302808 (E_RNA) where: Base-Base interactions energy: -330.680 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.123 local terms energy: -158.500515 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -481.701344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.701344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.050917 (E_RNA) where: Base-Base interactions energy: -338.922 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.645 local terms energy: -142.483207 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -482.694328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.694328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.663221 (E_RNA) where: Base-Base interactions energy: -334.703 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.591 local terms energy: -148.369582 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -453.933019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.176766 (E_RNA) where: Base-Base interactions energy: -320.198 where: short stacking energy: -137.117 Base-Backbone interact. energy: -0.389 local terms energy: -133.589972 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -446.131408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.131408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.512744 (E_RNA) where: Base-Base interactions energy: -303.571 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.592 local terms energy: -142.349894 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -440.042251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.042251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.174419 (E_RNA) where: Base-Base interactions energy: -315.814 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.077 local terms energy: -124.283194 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -393.375025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.375025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.687343 (E_RNA) where: Base-Base interactions energy: -278.254 where: short stacking energy: -105.594 Base-Backbone interact. energy: -0.795 local terms energy: -114.638459 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -391.859983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.859983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.351940 (E_RNA) where: Base-Base interactions energy: -287.224 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.597 local terms energy: -104.531676 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -384.236707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.236707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818797 (E_RNA) where: Base-Base interactions energy: -252.993 where: short stacking energy: -105.577 Base-Backbone interact. energy: 0.526 local terms energy: -132.351706 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -511.524384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.524384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.682288 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -159.294 Base-Backbone interact. energy: -1.947 local terms energy: -150.616771 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -503.070121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488761 (E_RNA) where: Base-Base interactions energy: -340.745 where: short stacking energy: -148.849 Base-Backbone interact. energy: -1.391 local terms energy: -161.352193 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -493.008708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.008708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.303183 (E_RNA) where: Base-Base interactions energy: -339.951 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.339 local terms energy: -153.012937 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -462.004237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.004237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256325 (E_RNA) where: Base-Base interactions energy: -319.515 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.110 local terms energy: -142.631395 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -458.806722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.380925 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.802 local terms energy: -147.751846 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -438.579962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.579962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.771979 (E_RNA) where: Base-Base interactions energy: -312.136 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.240 local terms energy: -126.396436 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -436.410703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.410703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.696712 (E_RNA) where: Base-Base interactions energy: -309.953 where: short stacking energy: -147.716 Base-Backbone interact. energy: 2.389 local terms energy: -129.133032 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -416.675439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.675439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.750562 (E_RNA) where: Base-Base interactions energy: -292.836 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.686 local terms energy: -123.228508 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -375.251110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.251110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.017527 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -113.366 Base-Backbone interact. energy: -0.090 local terms energy: -114.112717 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -384.743260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.743260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.198230 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.199 local terms energy: -117.613180 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -506.575774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.575774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.844730 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.425 local terms energy: -145.790294 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -507.424333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.424333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.096693 (E_RNA) where: Base-Base interactions energy: -348.819 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.590 local terms energy: -158.688144 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -503.214662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.214662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788304 (E_RNA) where: Base-Base interactions energy: -357.698 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.419 local terms energy: -145.671569 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -466.865806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.503703 (E_RNA) where: Base-Base interactions energy: -324.937 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.682 local terms energy: -141.884515 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -446.913994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.913994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.496323 (E_RNA) where: Base-Base interactions energy: -310.494 where: short stacking energy: -140.936 Base-Backbone interact. energy: -0.352 local terms energy: -136.650570 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -432.459936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.459936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.742760 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -123.828 Base-Backbone interact. energy: -0.925 local terms energy: -128.214048 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -408.049190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.049190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.402029 (E_RNA) where: Base-Base interactions energy: -276.289 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.394 local terms energy: -131.719525 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -398.324298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.324298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.479854 (E_RNA) where: Base-Base interactions energy: -269.781 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.028 local terms energy: -128.670908 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -402.095129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.095129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.384279 (E_RNA) where: Base-Base interactions energy: -287.336 where: short stacking energy: -129.844 Base-Backbone interact. energy: 2.218 local terms energy: -117.266266 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -387.022880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.022880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.989511 (E_RNA) where: Base-Base interactions energy: -264.901 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.678 local terms energy: -122.410311 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -507.939028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.244321 (E_RNA) where: Base-Base interactions energy: -347.140 where: short stacking energy: -148.107 Base-Backbone interact. energy: -1.693 local terms energy: -159.411657 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -496.993627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.110340 (E_RNA) where: Base-Base interactions energy: -340.577 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.371 local terms energy: -156.161856 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -486.562828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.562828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.186552 (E_RNA) where: Base-Base interactions energy: -327.515 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.404 local terms energy: -159.267591 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -476.047216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.047216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.270869 (E_RNA) where: Base-Base interactions energy: -323.544 where: short stacking energy: -148.941 Base-Backbone interact. energy: 0.528 local terms energy: -153.255217 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -461.069242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.069242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.524686 (E_RNA) where: Base-Base interactions energy: -322.950 where: short stacking energy: -132.083 Base-Backbone interact. energy: -0.276 local terms energy: -138.299359 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -417.350482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.350482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.390299 (E_RNA) where: Base-Base interactions energy: -294.200 where: short stacking energy: -123.119 Base-Backbone interact. energy: -1.365 local terms energy: -122.824849 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -395.121398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.121398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.857185 (E_RNA) where: Base-Base interactions energy: -277.693 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.160 local terms energy: -118.004533 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -393.338231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.338231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.455878 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.811 local terms energy: -123.344319 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -373.713328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.713328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.394873 (E_RNA) where: Base-Base interactions energy: -246.195 where: short stacking energy: -103.710 Base-Backbone interact. energy: -0.136 local terms energy: -128.064557 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -406.695305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.695305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.874283 (E_RNA) where: Base-Base interactions energy: -277.211 where: short stacking energy: -116.635 Base-Backbone interact. energy: -0.276 local terms energy: -129.386870 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -514.722910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.722910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.977783 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.461 local terms energy: -156.006340 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -495.256126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.256126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319128 (E_RNA) where: Base-Base interactions energy: -344.849 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.615 local terms energy: -149.854702 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -469.973391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.973391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.195499 (E_RNA) where: Base-Base interactions energy: -341.125 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.211 local terms energy: -131.859348 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -497.458682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.458682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.913071 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.164 local terms energy: -150.093124 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -455.048345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.048345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419546 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -136.087 Base-Backbone interact. energy: 0.002 local terms energy: -146.184435 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -443.474859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.474859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.520673 (E_RNA) where: Base-Base interactions energy: -301.684 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.101 local terms energy: -141.735090 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -392.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.440161 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.149 local terms energy: -123.195275 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -376.210150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.210150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.446193 (E_RNA) where: Base-Base interactions energy: -258.206 where: short stacking energy: -111.707 Base-Backbone interact. energy: 0.253 local terms energy: -118.492855 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -393.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.584652 (E_RNA) where: Base-Base interactions energy: -275.812 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.398 local terms energy: -117.374936 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -364.250045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.250045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.600555 (E_RNA) where: Base-Base interactions energy: -255.169 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.331 local terms energy: -109.099984 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -511.563200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.034498 (E_RNA) where: Base-Base interactions energy: -349.150 where: short stacking energy: -149.513 Base-Backbone interact. energy: -1.480 local terms energy: -161.405051 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -497.225336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.225336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.503066 (E_RNA) where: Base-Base interactions energy: -339.114 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.009 local terms energy: -158.379991 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -488.007851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.007851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179675 (E_RNA) where: Base-Base interactions energy: -339.639 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.528 local terms energy: -148.012082 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -467.715354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.715354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.074421 (E_RNA) where: Base-Base interactions energy: -318.312 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.431 local terms energy: -149.332126 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -458.629380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.855244 (E_RNA) where: Base-Base interactions energy: -316.183 where: short stacking energy: -128.992 Base-Backbone interact. energy: 0.251 local terms energy: -142.922853 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -447.551017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.551017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.876840 (E_RNA) where: Base-Base interactions energy: -307.498 where: short stacking energy: -129.975 Base-Backbone interact. energy: -1.016 local terms energy: -139.363193 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -405.744081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.744081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.952570 (E_RNA) where: Base-Base interactions energy: -277.179 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.114 local terms energy: -128.659250 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -388.135823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.733428 (E_RNA) where: Base-Base interactions energy: -275.686 where: short stacking energy: -117.717 Base-Backbone interact. energy: 0.303 local terms energy: -113.350141 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -377.080686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.080686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.389636 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.134 local terms energy: -117.678810 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -376.448970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.448970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.805869 (E_RNA) where: Base-Base interactions energy: -262.235 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.724 local terms energy: -113.847236 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -517.701707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.701707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.927687 (E_RNA) where: Base-Base interactions energy: -356.059 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.415 local terms energy: -161.453610 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -482.704211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.704211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.045073 (E_RNA) where: Base-Base interactions energy: -330.570 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.164 local terms energy: -152.311234 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -488.459202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.459202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.672771 (E_RNA) where: Base-Base interactions energy: -338.043 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.422 local terms energy: -150.208467 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -470.643100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.643100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.863066 (E_RNA) where: Base-Base interactions energy: -331.991 where: short stacking energy: -132.459 Base-Backbone interact. energy: -0.327 local terms energy: -138.544244 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -451.102200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.102200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.223931 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -131.066 Base-Backbone interact. energy: 0.132 local terms energy: -135.207776 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -415.916854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.916854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.980356 (E_RNA) where: Base-Base interactions energy: -284.028 where: short stacking energy: -116.252 Base-Backbone interact. energy: -2.678 local terms energy: -129.274099 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -403.893612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.893612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.152802 (E_RNA) where: Base-Base interactions energy: -271.080 where: short stacking energy: -109.566 Base-Backbone interact. energy: 1.845 local terms energy: -134.918146 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -375.452027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.452027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809037 (E_RNA) where: Base-Base interactions energy: -269.586 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.173 local terms energy: -106.049759 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -364.602131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.602131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.426706 (E_RNA) where: Base-Base interactions energy: -241.063 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.886 local terms energy: -123.477866 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -371.201768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.201768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.209604 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.277 local terms energy: -106.657443 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -520.305573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.305573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.399593 (E_RNA) where: Base-Base interactions energy: -354.639 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.532 local terms energy: -165.227924 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -488.522859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.556159 (E_RNA) where: Base-Base interactions energy: -336.956 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.184 local terms energy: -151.416104 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -482.172112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.172112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435988 (E_RNA) where: Base-Base interactions energy: -333.759 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.720 local terms energy: -147.956292 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -468.531164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.531164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806374 (E_RNA) where: Base-Base interactions energy: -326.270 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.012 local terms energy: -142.524500 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -481.194869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.194869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.392088 (E_RNA) where: Base-Base interactions energy: -331.427 where: short stacking energy: -133.988 Base-Backbone interact. energy: -1.619 local terms energy: -148.345919 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -436.960750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.960750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.960916 (E_RNA) where: Base-Base interactions energy: -303.098 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.584 local terms energy: -133.279516 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -421.717324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.717324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.839046 (E_RNA) where: Base-Base interactions energy: -293.232 where: short stacking energy: -124.194 Base-Backbone interact. energy: -0.663 local terms energy: -127.943491 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -395.551143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.551143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.690341 (E_RNA) where: Base-Base interactions energy: -268.932 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.375 local terms energy: -126.383503 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -383.745512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.745512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.889953 (E_RNA) where: Base-Base interactions energy: -276.607 where: short stacking energy: -114.582 Base-Backbone interact. energy: 0.388 local terms energy: -107.670769 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -372.939457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.939457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.065133 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.304 local terms energy: -118.150582 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -513.241733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.241733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.437451 (E_RNA) where: Base-Base interactions energy: -357.812 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.244 local terms energy: -155.381966 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -508.140982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.140982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193620 (E_RNA) where: Base-Base interactions energy: -350.223 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.261 local terms energy: -157.710087 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -475.013968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.438438 (E_RNA) where: Base-Base interactions energy: -320.258 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.791 local terms energy: -154.389467 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -462.636540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.636540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.052672 (E_RNA) where: Base-Base interactions energy: -326.044 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.292 local terms energy: -136.717299 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -461.099832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.597441 (E_RNA) where: Base-Base interactions energy: -317.826 where: short stacking energy: -133.792 Base-Backbone interact. energy: -1.156 local terms energy: -143.615707 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -428.930276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.930276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.368506 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -120.131 Base-Backbone interact. energy: -0.063 local terms energy: -145.541585 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -436.390493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.390493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.583802 (E_RNA) where: Base-Base interactions energy: -310.113 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.169 local terms energy: -126.301557 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -421.667998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.667998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.094281 (E_RNA) where: Base-Base interactions energy: -291.538 where: short stacking energy: -121.485 Base-Backbone interact. energy: -0.055 local terms energy: -130.501115 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -372.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.052909 (E_RNA) where: Base-Base interactions energy: -256.435 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.059 local terms energy: -116.559566 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -374.621251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.621251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.710968 (E_RNA) where: Base-Base interactions energy: -264.117 where: short stacking energy: -110.939 Base-Backbone interact. energy: 0.949 local terms energy: -111.542973 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -516.472635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.472635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807354 (E_RNA) where: Base-Base interactions energy: -353.979 where: short stacking energy: -152.595 Base-Backbone interact. energy: -1.127 local terms energy: -161.700994 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -505.772389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.772389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061703 (E_RNA) where: Base-Base interactions energy: -346.632 where: short stacking energy: -154.969 Base-Backbone interact. energy: 0.340 local terms energy: -159.769789 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -462.110256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.110256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.239534 (E_RNA) where: Base-Base interactions energy: -325.800 where: short stacking energy: -138.951 Base-Backbone interact. energy: -1.475 local terms energy: -134.965031 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -457.225788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.225788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.420082 (E_RNA) where: Base-Base interactions energy: -321.451 where: short stacking energy: -151.421 Base-Backbone interact. energy: -1.062 local terms energy: -134.907819 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -461.583634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.583634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.759577 (E_RNA) where: Base-Base interactions energy: -319.158 where: short stacking energy: -134.487 Base-Backbone interact. energy: 1.576 local terms energy: -144.177890 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -423.683568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.683568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.550792 (E_RNA) where: Base-Base interactions energy: -283.371 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.270 local terms energy: -140.910094 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -424.327198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.327198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633895 (E_RNA) where: Base-Base interactions energy: -297.499 where: short stacking energy: -126.214 Base-Backbone interact. energy: -1.254 local terms energy: -125.880825 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -432.437612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.437612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.666673 (E_RNA) where: Base-Base interactions energy: -299.387 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.949 local terms energy: -132.330657 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -391.744768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.744768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.588815 (E_RNA) where: Base-Base interactions energy: -286.983 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.459 local terms energy: -105.146186 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -397.416999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.416999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.653080 (E_RNA) where: Base-Base interactions energy: -271.216 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.340 local terms energy: -126.097158 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -514.446545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.446545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.834634 (E_RNA) where: Base-Base interactions energy: -348.380 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.234 local terms energy: -166.221102 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -473.155143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.155143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485877 (E_RNA) where: Base-Base interactions energy: -330.241 where: short stacking energy: -133.483 Base-Backbone interact. energy: -1.167 local terms energy: -142.078241 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -484.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.711354 (E_RNA) where: Base-Base interactions energy: -332.620 where: short stacking energy: -146.640 Base-Backbone interact. energy: -1.142 local terms energy: -150.950079 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -475.680086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.680086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.594612 (E_RNA) where: Base-Base interactions energy: -327.418 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.505 local terms energy: -148.671132 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -475.527101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.527101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.911844 (E_RNA) where: Base-Base interactions energy: -330.219 where: short stacking energy: -131.506 Base-Backbone interact. energy: -1.185 local terms energy: -144.507396 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -421.143690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.143690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.507131 (E_RNA) where: Base-Base interactions energy: -278.887 where: short stacking energy: -126.936 Base-Backbone interact. energy: -1.288 local terms energy: -141.331879 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -428.499221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.499221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.238446 (E_RNA) where: Base-Base interactions energy: -299.750 where: short stacking energy: -119.305 Base-Backbone interact. energy: -0.367 local terms energy: -129.121620 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -415.530694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.530694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.092685 (E_RNA) where: Base-Base interactions energy: -288.532 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.010 local terms energy: -127.551390 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -428.127381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.127381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.876570 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -121.345 Base-Backbone interact. energy: -1.489 local terms energy: -126.414968 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -403.888463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.888463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.799607 (E_RNA) where: Base-Base interactions energy: -278.513 where: short stacking energy: -118.865 Base-Backbone interact. energy: -1.038 local terms energy: -125.249148 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -507.201640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.201640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.647327 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -148.192 Base-Backbone interact. energy: 1.010 local terms energy: -162.461671 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -500.376068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468390 (E_RNA) where: Base-Base interactions energy: -348.367 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.863 local terms energy: -151.238377 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -495.315075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.315075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765312 (E_RNA) where: Base-Base interactions energy: -345.740 where: short stacking energy: -150.774 Base-Backbone interact. energy: -1.461 local terms energy: -148.564830 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -481.936409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276622 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -138.145 Base-Backbone interact. energy: -1.818 local terms energy: -149.841560 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -462.443625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.443625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.802474 (E_RNA) where: Base-Base interactions energy: -332.448 where: short stacking energy: -139.758 Base-Backbone interact. energy: -1.157 local terms energy: -129.197713 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -416.531113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.531113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.772958 (E_RNA) where: Base-Base interactions energy: -286.549 where: short stacking energy: -124.228 Base-Backbone interact. energy: -0.512 local terms energy: -129.712615 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -405.025746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.025746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.046564 (E_RNA) where: Base-Base interactions energy: -287.879 where: short stacking energy: -121.668 Base-Backbone interact. energy: -1.096 local terms energy: -116.072149 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -417.635414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.635414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.871738 (E_RNA) where: Base-Base interactions energy: -291.547 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.199 local terms energy: -126.125776 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -410.709429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.709429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.776802 (E_RNA) where: Base-Base interactions energy: -284.725 where: short stacking energy: -113.190 Base-Backbone interact. energy: -1.785 local terms energy: -124.267449 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -388.853000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.853000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.741249 (E_RNA) where: Base-Base interactions energy: -271.339 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.268 local terms energy: -118.133598 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -509.726843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.726843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793465 (E_RNA) where: Base-Base interactions energy: -345.088 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.532 local terms energy: -164.173591 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -495.898280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.992864 (E_RNA) where: Base-Base interactions energy: -341.673 where: short stacking energy: -141.389 Base-Backbone interact. energy: -1.533 local terms energy: -152.786951 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -487.577398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.679617 (E_RNA) where: Base-Base interactions energy: -338.221 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.675 local terms energy: -148.783283 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -474.864278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.864278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.528849 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.087 local terms energy: -149.382670 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -458.728905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.728905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.924982 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.453 local terms energy: -143.388203 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -45.408 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -435.927886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.927886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.710343 (E_RNA) where: Base-Base interactions energy: -306.652 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.755 local terms energy: -129.303338 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -408.894659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.894659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.248043 (E_RNA) where: Base-Base interactions energy: -284.423 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.282 local terms energy: -124.543354 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -399.472023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.472023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.710281 (E_RNA) where: Base-Base interactions energy: -288.927 where: short stacking energy: -121.324 Base-Backbone interact. energy: 0.484 local terms energy: -111.267203 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -373.491026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.491026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.701214 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.775 local terms energy: -103.373365 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -370.706125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.706125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.033298 (E_RNA) where: Base-Base interactions energy: -251.550 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.223 local terms energy: -119.259727 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -506.871734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.081247 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.053 local terms energy: -147.720989 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -497.185944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.185944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.447006 (E_RNA) where: Base-Base interactions energy: -351.841 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.146 local terms energy: -145.459554 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -490.812426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.004302 (E_RNA) where: Base-Base interactions energy: -337.801 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.139 local terms energy: -153.064734 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -481.800022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.800022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.239310 (E_RNA) where: Base-Base interactions energy: -334.415 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.311 local terms energy: -147.512919 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -484.118424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.461020 (E_RNA) where: Base-Base interactions energy: -331.922 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.166 local terms energy: -152.373143 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -444.103097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.103097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.521313 (E_RNA) where: Base-Base interactions energy: -308.616 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.705 local terms energy: -139.200535 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -437.282933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.282933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.891276 (E_RNA) where: Base-Base interactions energy: -298.854 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.108 local terms energy: -138.928493 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -388.816527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.816527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.253686 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.122 local terms energy: -120.861015 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -382.986712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.986712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.192653 (E_RNA) where: Base-Base interactions energy: -265.127 where: short stacking energy: -112.715 Base-Backbone interact. energy: -0.299 local terms energy: -117.766195 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -378.809025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.820970 (E_RNA) where: Base-Base interactions energy: -273.352 where: short stacking energy: -119.786 Base-Backbone interact. energy: -1.531 local terms energy: -104.937807 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -505.340037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.436425 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.334 local terms energy: -162.506077 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -492.460732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.460732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.701589 (E_RNA) where: Base-Base interactions energy: -344.697 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.129 local terms energy: -147.876285 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -495.151425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.151425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.380242 (E_RNA) where: Base-Base interactions energy: -340.879 where: short stacking energy: -144.715 Base-Backbone interact. energy: -1.056 local terms energy: -153.445882 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -484.648678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.648678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.106010 (E_RNA) where: Base-Base interactions energy: -340.272 where: short stacking energy: -149.744 Base-Backbone interact. energy: 0.104 local terms energy: -144.937736 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -468.914204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.914204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.227896 (E_RNA) where: Base-Base interactions energy: -318.424 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.390 local terms energy: -150.413957 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -459.805748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.805748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.214999 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.269 local terms energy: -136.935232 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -426.529128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.529128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.279895 (E_RNA) where: Base-Base interactions energy: -300.266 where: short stacking energy: -118.965 Base-Backbone interact. energy: -0.765 local terms energy: -126.249733 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -402.385233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.385233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.779806 (E_RNA) where: Base-Base interactions energy: -273.924 where: short stacking energy: -121.574 Base-Backbone interact. energy: -1.065 local terms energy: -127.790525 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -397.157384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.157384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.901906 (E_RNA) where: Base-Base interactions energy: -270.329 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.318 local terms energy: -127.254824 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -375.823117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.823117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.903930 (E_RNA) where: Base-Base interactions energy: -261.606 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.243 local terms energy: -114.054599 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -507.013270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.013270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.155074 (E_RNA) where: Base-Base interactions energy: -351.007 where: short stacking energy: -149.354 Base-Backbone interact. energy: -1.091 local terms energy: -155.057067 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -495.053483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.367840 (E_RNA) where: Base-Base interactions energy: -352.626 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.103 local terms energy: -142.638269 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -468.833064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.833064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.177438 (E_RNA) where: Base-Base interactions energy: -320.037 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.024 local terms energy: -149.116415 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -470.497174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.497174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.304622 (E_RNA) where: Base-Base interactions energy: -323.886 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.130 local terms energy: -147.288868 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -448.874607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.874607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.166318 (E_RNA) where: Base-Base interactions energy: -311.619 where: short stacking energy: -127.646 Base-Backbone interact. energy: -0.073 local terms energy: -137.473650 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -453.549429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.549429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.994811 (E_RNA) where: Base-Base interactions energy: -308.446 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.113 local terms energy: -145.435778 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -408.592888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.592888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.156404 (E_RNA) where: Base-Base interactions energy: -287.641 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.629 local terms energy: -120.886807 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -400.002989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.579966 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.121 local terms energy: -132.424121 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -390.397378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.397378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.651061 (E_RNA) where: Base-Base interactions energy: -259.499 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.074 local terms energy: -131.077909 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -369.474284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.474284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.069999 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -107.973 Base-Backbone interact. energy: -0.399 local terms energy: -118.935970 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -510.818023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.818023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.087023 (E_RNA) where: Base-Base interactions energy: -347.168 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.062 local terms energy: -163.856668 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -486.824635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.824635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.461814 (E_RNA) where: Base-Base interactions energy: -336.550 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.602 local terms energy: -150.309332 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -492.855670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.855670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.225414 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -141.090 Base-Backbone interact. energy: -1.470 local terms energy: -150.650314 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -473.342343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.342343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.511079 (E_RNA) where: Base-Base interactions energy: -331.531 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.164 local terms energy: -141.816212 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -455.531664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.531664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.775271 (E_RNA) where: Base-Base interactions energy: -316.180 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.182 local terms energy: -139.413560 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -454.594771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.594771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.865629 (E_RNA) where: Base-Base interactions energy: -321.378 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.027 local terms energy: -133.460588 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -408.445234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.445234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.237052 (E_RNA) where: Base-Base interactions energy: -296.785 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.675 local terms energy: -111.777042 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -405.655044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.655044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.275362 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -116.426 Base-Backbone interact. energy: -1.713 local terms energy: -128.356226 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -385.233244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.233244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.780733 (E_RNA) where: Base-Base interactions energy: -260.488 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.529 local terms energy: -124.764027 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -377.796056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.796056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407368 (E_RNA) where: Base-Base interactions energy: -260.413 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.690 local terms energy: -117.303911 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -519.053092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.053092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.086773 (E_RNA) where: Base-Base interactions energy: -362.082 where: short stacking energy: -155.750 Base-Backbone interact. energy: -1.561 local terms energy: -155.444247 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -483.732358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.732358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.068459 (E_RNA) where: Base-Base interactions energy: -332.975 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.749 local terms energy: -150.344389 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -490.463428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.068447 (E_RNA) where: Base-Base interactions energy: -339.753 where: short stacking energy: -151.593 Base-Backbone interact. energy: 0.706 local terms energy: -152.020772 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -482.910434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.910434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.058996 (E_RNA) where: Base-Base interactions energy: -330.648 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.194 local terms energy: -152.216836 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -449.653481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.653481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.644468 (E_RNA) where: Base-Base interactions energy: -295.872 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.293 local terms energy: -155.479387 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -42.950 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -467.578714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.578714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642178 (E_RNA) where: Base-Base interactions energy: -312.357 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.369 local terms energy: -154.915602 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -409.560641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.560641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.842640 (E_RNA) where: Base-Base interactions energy: -277.785 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.227 local terms energy: -131.829916 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -434.322633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.322633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.449206 (E_RNA) where: Base-Base interactions energy: -302.297 where: short stacking energy: -124.897 Base-Backbone interact. energy: -0.176 local terms energy: -131.976538 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -375.187976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.187976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394650 (E_RNA) where: Base-Base interactions energy: -251.706 where: short stacking energy: -100.661 Base-Backbone interact. energy: 1.552 local terms energy: -125.240361 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -355.068893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.068893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.449319 (E_RNA) where: Base-Base interactions energy: -232.878 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.191 local terms energy: -123.380742 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -20.878 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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -515.858441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.858441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.226782 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.207 local terms energy: -153.000004 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -498.997506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.997506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.259447 (E_RNA) where: Base-Base interactions energy: -344.171 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.153 local terms energy: -154.935760 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -496.311405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620861 (E_RNA) where: Base-Base interactions energy: -348.587 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.443 local terms energy: -147.590813 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -479.742962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.742962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.911266 (E_RNA) where: Base-Base interactions energy: -343.902 where: short stacking energy: -149.846 Base-Backbone interact. energy: 0.921 local terms energy: -136.929448 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -463.730952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.730952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.783217 (E_RNA) where: Base-Base interactions energy: -319.961 where: short stacking energy: -137.224 Base-Backbone interact. energy: -1.741 local terms energy: -142.080998 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -460.538568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.538568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.695379 (E_RNA) where: Base-Base interactions energy: -323.555 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.258 local terms energy: -136.881834 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -417.739009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.739009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.145091 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.879 local terms energy: -131.087446 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -436.805200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.805200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.163929 (E_RNA) where: Base-Base interactions energy: -297.521 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.813 local terms energy: -138.830373 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -383.351345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.351345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.447944 (E_RNA) where: Base-Base interactions energy: -255.106 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.015 local terms energy: -128.327339 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -363.064679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.064679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.870489 (E_RNA) where: Base-Base interactions energy: -248.875 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.518 local terms energy: -114.477447 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -511.464125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.464125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.801765 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.562 local terms energy: -156.851547 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -494.933593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.933593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.421105 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.384 local terms energy: -152.747386 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -498.528311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.528311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.254627 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.062 local terms energy: -154.331618 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -477.768479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.547794 (E_RNA) where: Base-Base interactions energy: -329.313 where: short stacking energy: -133.376 Base-Backbone interact. energy: -0.965 local terms energy: -148.269810 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -462.365315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.365315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.479805 (E_RNA) where: Base-Base interactions energy: -324.245 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.764 local terms energy: -137.470775 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -457.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.304730 (E_RNA) where: Base-Base interactions energy: -315.751 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.644 local terms energy: -141.909625 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -437.127702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.127702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.502224 (E_RNA) where: Base-Base interactions energy: -294.645 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.056 local terms energy: -142.800810 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -398.559413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.559413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.258099 (E_RNA) where: Base-Base interactions energy: -268.926 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.415 local terms energy: -129.917072 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -377.911218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.911218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.117691 (E_RNA) where: Base-Base interactions energy: -271.172 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.125 local terms energy: -106.820816 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -383.570849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.570849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.533926 (E_RNA) where: Base-Base interactions energy: -264.921 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.345 local terms energy: -119.267918 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -501.911441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.911441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.000462 (E_RNA) where: Base-Base interactions energy: -360.070 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.930 local terms energy: -141.001343 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -510.036892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.531405 (E_RNA) where: Base-Base interactions energy: -356.404 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.305 local terms energy: -153.822499 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -491.455411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.455411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556886 (E_RNA) where: Base-Base interactions energy: -335.527 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.266 local terms energy: -155.763664 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -468.195628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.195628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.278583 (E_RNA) where: Base-Base interactions energy: -321.664 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.220 local terms energy: -146.395065 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -458.815524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.815524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.921467 (E_RNA) where: Base-Base interactions energy: -325.292 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.254 local terms energy: -134.374858 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -451.998810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.998810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.323617 (E_RNA) where: Base-Base interactions energy: -321.197 where: short stacking energy: -142.211 Base-Backbone interact. energy: -0.215 local terms energy: -130.910867 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -416.724778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.724778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.840296 (E_RNA) where: Base-Base interactions energy: -286.657 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.276 local terms energy: -129.906989 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -374.969399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.969399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800125 (E_RNA) where: Base-Base interactions energy: -269.731 where: short stacking energy: -107.931 Base-Backbone interact. energy: 0.871 local terms energy: -106.940468 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -406.926808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.926808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.748434 (E_RNA) where: Base-Base interactions energy: -282.343 where: short stacking energy: -124.763 Base-Backbone interact. energy: -1.104 local terms energy: -124.301081 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -377.961895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.961895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386429 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -112.754 Base-Backbone interact. energy: 1.393 local terms energy: -125.725665 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -499.484464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.484464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203135 (E_RNA) where: Base-Base interactions energy: -350.975 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.120 local terms energy: -149.109013 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -504.084378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.084378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516500 (E_RNA) where: Base-Base interactions energy: -350.806 where: short stacking energy: -160.656 Base-Backbone interact. energy: 0.263 local terms energy: -153.973742 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -498.096765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.096765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.392067 (E_RNA) where: Base-Base interactions energy: -342.763 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.661 local terms energy: -154.968193 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -490.748512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.748512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.408981 (E_RNA) where: Base-Base interactions energy: -341.927 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.292 local terms energy: -149.190246 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -462.821694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.821694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.301818 (E_RNA) where: Base-Base interactions energy: -316.354 where: short stacking energy: -140.614 Base-Backbone interact. energy: 1.261 local terms energy: -148.209325 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -443.777490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.777490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.196443 (E_RNA) where: Base-Base interactions energy: -308.202 where: short stacking energy: -139.430 Base-Backbone interact. energy: -0.098 local terms energy: -135.895980 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -441.824936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.824936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.132938 (E_RNA) where: Base-Base interactions energy: -315.292 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.225 local terms energy: -126.616633 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -395.197765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.197765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.745591 (E_RNA) where: Base-Base interactions energy: -277.418 where: short stacking energy: -110.968 Base-Backbone interact. energy: 0.058 local terms energy: -118.386209 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -392.707651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.707651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.562861 (E_RNA) where: Base-Base interactions energy: -273.220 where: short stacking energy: -110.112 Base-Backbone interact. energy: -0.667 local terms energy: -119.675296 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -360.583048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.583048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.783946 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -107.079 Base-Backbone interact. energy: -0.442 local terms energy: -109.910766 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -507.999282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.999282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.040721 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.684 local terms energy: -145.535443 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -514.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.679617 (E_RNA) where: Base-Base interactions energy: -353.880 where: short stacking energy: -152.927 Base-Backbone interact. energy: 0.621 local terms energy: -161.420807 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -483.352196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.352196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553853 (E_RNA) where: Base-Base interactions energy: -341.111 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.874 local terms energy: -141.568645 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -489.848378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.848378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.155952 (E_RNA) where: Base-Base interactions energy: -342.133 where: short stacking energy: -145.484 Base-Backbone interact. energy: -1.266 local terms energy: -146.756822 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -459.589710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.589710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.053979 (E_RNA) where: Base-Base interactions energy: -322.477 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.271 local terms energy: -137.306079 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -449.870618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.584369 (E_RNA) where: Base-Base interactions energy: -325.995 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.427 local terms energy: -124.163279 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -432.471436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.471436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.634111 (E_RNA) where: Base-Base interactions energy: -300.575 where: short stacking energy: -135.439 Base-Backbone interact. energy: 0.027 local terms energy: -132.086146 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -395.646652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.646652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.896260 (E_RNA) where: Base-Base interactions energy: -270.587 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.839 local terms energy: -124.470354 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -385.449407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.449407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.601109 (E_RNA) where: Base-Base interactions energy: -266.808 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.914 local terms energy: -117.878831 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -376.347502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.347502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.136847 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -116.213 Base-Backbone interact. energy: 1.181 local terms energy: -123.292044 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -509.740159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.232517 (E_RNA) where: Base-Base interactions energy: -349.801 where: short stacking energy: -155.871 Base-Backbone interact. energy: 2.067 local terms energy: -162.498709 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -501.882206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.882206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.976678 (E_RNA) where: Base-Base interactions energy: -352.910 where: short stacking energy: -162.881 Base-Backbone interact. energy: 1.163 local terms energy: -150.229704 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -495.202807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.202807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286513 (E_RNA) where: Base-Base interactions energy: -344.044 where: short stacking energy: -156.147 Base-Backbone interact. energy: -1.280 local terms energy: -149.962439 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -458.934902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.934902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149345 (E_RNA) where: Base-Base interactions energy: -314.861 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.469 local terms energy: -143.819396 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -456.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.586787 (E_RNA) where: Base-Base interactions energy: -312.971 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.211 local terms energy: -144.404450 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -459.902857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.902857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.131072 (E_RNA) where: Base-Base interactions energy: -325.280 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.790 local terms energy: -134.060392 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -461.391537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.391537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.020713 (E_RNA) where: Base-Base interactions energy: -314.674 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.485 local terms energy: -146.861122 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -399.520958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.520958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.214021 (E_RNA) where: Base-Base interactions energy: -270.950 where: short stacking energy: -109.846 Base-Backbone interact. energy: 0.785 local terms energy: -130.048339 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -383.950560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.950560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.201887 (E_RNA) where: Base-Base interactions energy: -270.256 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.208 local terms energy: -113.737606 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -371.236714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.236714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.364759 (E_RNA) where: Base-Base interactions energy: -254.483 where: short stacking energy: -109.648 Base-Backbone interact. energy: -0.072 local terms energy: -116.809984 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -511.143328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.361948 (E_RNA) where: Base-Base interactions energy: -354.521 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.536 local terms energy: -156.305147 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -509.519740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.519740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.931912 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -154.652 Base-Backbone interact. energy: -0.021 local terms energy: -156.390986 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -502.816248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.816248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.547372 (E_RNA) where: Base-Base interactions energy: -347.325 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.310 local terms energy: -155.913068 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -469.127761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.127761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.466702 (E_RNA) where: Base-Base interactions energy: -313.923 where: short stacking energy: -130.645 Base-Backbone interact. energy: -1.929 local terms energy: -153.614544 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -460.122769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.122769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.444830 (E_RNA) where: Base-Base interactions energy: -310.001 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.679 local terms energy: -149.765501 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -448.698392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.698392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.067504 (E_RNA) where: Base-Base interactions energy: -311.138 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.401 local terms energy: -137.528595 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -439.076481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.076481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.929714 (E_RNA) where: Base-Base interactions energy: -311.323 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.345 local terms energy: -128.261853 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -398.606209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.606209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.265557 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -110.781 Base-Backbone interact. energy: -0.268 local terms energy: -122.134955 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -369.658046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.658046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.109968 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -95.631 Base-Backbone interact. energy: -0.962 local terms energy: -121.303815 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -376.238090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.238090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.882568 (E_RNA) where: Base-Base interactions energy: -263.404 where: short stacking energy: -97.551 Base-Backbone interact. energy: -0.242 local terms energy: -113.236381 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -502.975715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.023568 (E_RNA) where: Base-Base interactions energy: -342.373 where: short stacking energy: -142.313 Base-Backbone interact. energy: -2.015 local terms energy: -158.636231 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -495.735420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.735420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.071126 (E_RNA) where: Base-Base interactions energy: -338.260 where: short stacking energy: -152.762 Base-Backbone interact. energy: -1.113 local terms energy: -156.698144 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -489.569233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.940177 (E_RNA) where: Base-Base interactions energy: -347.456 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.148 local terms energy: -142.336096 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -462.503914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.503914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.967517 (E_RNA) where: Base-Base interactions energy: -327.447 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.998 local terms energy: -134.522754 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -464.328745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.425916 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -143.414 Base-Backbone interact. energy: 0.435 local terms energy: -148.235281 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -38.586 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -433.069199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.069199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.154966 (E_RNA) where: Base-Base interactions energy: -299.830 where: short stacking energy: -123.831 Base-Backbone interact. energy: -1.449 local terms energy: -131.875891 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -451.336814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.336814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.216689 (E_RNA) where: Base-Base interactions energy: -319.269 where: short stacking energy: -146.545 Base-Backbone interact. energy: 1.182 local terms energy: -134.129474 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -410.330172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.330172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.813702 (E_RNA) where: Base-Base interactions energy: -287.861 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.001 local terms energy: -122.951412 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -377.042724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.042724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322007 (E_RNA) where: Base-Base interactions energy: -269.263 where: short stacking energy: -113.426 Base-Backbone interact. energy: 0.903 local terms energy: -108.961579 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -349.087147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.087147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.608233 (E_RNA) where: Base-Base interactions energy: -244.969 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.477 local terms energy: -104.162065 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -507.305824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.305824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.514774 (E_RNA) where: Base-Base interactions energy: -350.299 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.016 local terms energy: -157.199818 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -511.048431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.627435 (E_RNA) where: Base-Base interactions energy: -347.338 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.246 local terms energy: -164.043508 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -494.572220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.572220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.563165 (E_RNA) where: Base-Base interactions energy: -342.210 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.084 local terms energy: -153.269570 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -476.183246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.183246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.561376 (E_RNA) where: Base-Base interactions energy: -338.806 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.261 local terms energy: -137.494374 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -478.379607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.379607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.744750 (E_RNA) where: Base-Base interactions energy: -334.623 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.022 local terms energy: -144.099708 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -452.120025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.120025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.525576 (E_RNA) where: Base-Base interactions energy: -313.567 where: short stacking energy: -122.346 Base-Backbone interact. energy: -1.004 local terms energy: -137.955163 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -422.801987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.801987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.079886 (E_RNA) where: Base-Base interactions energy: -303.209 where: short stacking energy: -125.913 Base-Backbone interact. energy: -0.168 local terms energy: -119.702973 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -416.820108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.820108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.085386 (E_RNA) where: Base-Base interactions energy: -286.295 where: short stacking energy: -124.722 Base-Backbone interact. energy: -0.716 local terms energy: -130.074254 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -371.190415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.783778 (E_RNA) where: Base-Base interactions energy: -259.313 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.122 local terms energy: -112.348846 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -349.464841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.464841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.344123 (E_RNA) where: Base-Base interactions energy: -240.941 where: short stacking energy: -101.332 Base-Backbone interact. energy: 0.310 local terms energy: -109.713438 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -504.922334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.922334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.281064 (E_RNA) where: Base-Base interactions energy: -347.867 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.243 local terms energy: -157.171183 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -501.958938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.958938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275787 (E_RNA) where: Base-Base interactions energy: -341.258 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.472 local terms energy: -160.545754 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -490.813329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.813329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.224202 (E_RNA) where: Base-Base interactions energy: -340.389 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.497 local terms energy: -150.338123 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -475.087533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.087533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.493553 (E_RNA) where: Base-Base interactions energy: -339.577 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.462 local terms energy: -135.454598 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -470.748187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.748187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.455734 (E_RNA) where: Base-Base interactions energy: -332.003 where: short stacking energy: -136.956 Base-Backbone interact. energy: 0.340 local terms energy: -139.792504 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -454.828810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.096286 (E_RNA) where: Base-Base interactions energy: -315.968 where: short stacking energy: -136.015 Base-Backbone interact. energy: -0.341 local terms energy: -138.787164 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -431.906660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.906660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058789 (E_RNA) where: Base-Base interactions energy: -290.874 where: short stacking energy: -121.256 Base-Backbone interact. energy: -1.040 local terms energy: -140.145034 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -415.604704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.604704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.315177 (E_RNA) where: Base-Base interactions energy: -291.826 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.647 local terms energy: -123.842030 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -359.445451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.445451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.588681 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -92.591 Base-Backbone interact. energy: 2.652 local terms energy: -119.558045 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -368.765811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.765811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.923306 (E_RNA) where: Base-Base interactions energy: -251.362 where: short stacking energy: -100.636 Base-Backbone interact. energy: 0.189 local terms energy: -117.750167 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -516.861667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.861667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.074092 (E_RNA) where: Base-Base interactions energy: -348.842 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.420 local terms energy: -167.812195 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -499.927034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.100733 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.431 local terms energy: -155.850844 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -477.658297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.658297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.237414 (E_RNA) where: Base-Base interactions energy: -324.017 where: short stacking energy: -131.160 Base-Backbone interact. energy: -0.654 local terms energy: -153.566423 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -473.418067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.418067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.538372 (E_RNA) where: Base-Base interactions energy: -337.944 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.374 local terms energy: -135.220869 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -450.462390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.462390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.114255 (E_RNA) where: Base-Base interactions energy: -305.215 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.192 local terms energy: -145.707324 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -431.909493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.909493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.665569 (E_RNA) where: Base-Base interactions energy: -305.019 where: short stacking energy: -131.158 Base-Backbone interact. energy: -0.687 local terms energy: -126.959753 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -427.566628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.566628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.152283 (E_RNA) where: Base-Base interactions energy: -296.606 where: short stacking energy: -122.105 Base-Backbone interact. energy: -0.936 local terms energy: -130.609839 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -402.609899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.609899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.965325 (E_RNA) where: Base-Base interactions energy: -279.704 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.321 local terms energy: -122.940703 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -369.513018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.513018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.516863 (E_RNA) where: Base-Base interactions energy: -269.096 where: short stacking energy: -117.385 Base-Backbone interact. energy: -0.276 local terms energy: -100.144922 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.004 (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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -365.520748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.520748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.720924 (E_RNA) where: Base-Base interactions energy: -256.484 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.864 local terms energy: -108.373273 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -514.058809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.058809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.251076 (E_RNA) where: Base-Base interactions energy: -346.385 where: short stacking energy: -156.140 Base-Backbone interact. energy: -1.393 local terms energy: -166.473132 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -501.538693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.538693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.124715 (E_RNA) where: Base-Base interactions energy: -345.172 where: short stacking energy: -142.740 Base-Backbone interact. energy: -1.265 local terms energy: -155.687512 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -478.449375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.449375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.183591 (E_RNA) where: Base-Base interactions energy: -334.409 where: short stacking energy: -130.122 Base-Backbone interact. energy: 0.483 local terms energy: -145.257505 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -497.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.404594 (E_RNA) where: Base-Base interactions energy: -354.218 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.129 local terms energy: -143.057979 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -453.881832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.881832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.368199 (E_RNA) where: Base-Base interactions energy: -322.459 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.708 local terms energy: -131.200815 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -447.447800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.447800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.807155 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.214 local terms energy: -137.873648 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -431.807137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.807137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.987164 (E_RNA) where: Base-Base interactions energy: -302.903 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.684 local terms energy: -128.400152 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -428.346409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.346409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.571558 (E_RNA) where: Base-Base interactions energy: -300.193 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.129 local terms energy: -129.249215 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -371.908509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.908509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193147 (E_RNA) where: Base-Base interactions energy: -256.858 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.611 local terms energy: -114.723472 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -367.001886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.001886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.652697 (E_RNA) where: Base-Base interactions energy: -258.179 where: short stacking energy: -92.992 Base-Backbone interact. energy: 0.464 local terms energy: -109.937661 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -503.990471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.990471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.268541 (E_RNA) where: Base-Base interactions energy: -346.072 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.281 local terms energy: -157.916052 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -500.914512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.914512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.517434 (E_RNA) where: Base-Base interactions energy: -349.784 where: short stacking energy: -142.611 Base-Backbone interact. energy: -1.909 local terms energy: -149.824529 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -487.800649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.800649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099594 (E_RNA) where: Base-Base interactions energy: -335.396 where: short stacking energy: -143.582 Base-Backbone interact. energy: -2.048 local terms energy: -150.656117 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -467.368917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.368917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.575989 (E_RNA) where: Base-Base interactions energy: -321.755 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.731 local terms energy: -145.089840 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -472.343745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.343745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.348209 (E_RNA) where: Base-Base interactions energy: -335.814 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.288 local terms energy: -136.246268 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -438.127731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.127731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.786603 (E_RNA) where: Base-Base interactions energy: -297.391 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.090 local terms energy: -141.305040 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -430.529233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.529233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.752617 (E_RNA) where: Base-Base interactions energy: -312.712 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.256 local terms energy: -117.785416 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -412.152702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.152702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.652063 (E_RNA) where: Base-Base interactions energy: -295.260 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.091 local terms energy: -117.301073 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -383.844998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.844998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.977511 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -111.936 Base-Backbone interact. energy: 0.999 local terms energy: -119.664599 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -360.014326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.014326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.246036 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -92.977 Base-Backbone interact. energy: -0.392 local terms energy: -114.769888 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -498.300327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.300327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.705511 (E_RNA) where: Base-Base interactions energy: -339.874 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.007 local terms energy: -158.823845 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -501.443639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.443639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.641935 (E_RNA) where: Base-Base interactions energy: -339.216 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.738 local terms energy: -161.688021 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -474.402397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.402397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.575615 (E_RNA) where: Base-Base interactions energy: -330.734 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.030 local terms energy: -143.810979 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -489.396186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.396186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.742511 (E_RNA) where: Base-Base interactions energy: -345.402 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.475 local terms energy: -143.865264 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -446.869925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.869925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.307013 (E_RNA) where: Base-Base interactions energy: -303.138 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.067 local terms energy: -144.102132 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -447.982044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.982044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.409029 (E_RNA) where: Base-Base interactions energy: -316.353 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.148 local terms energy: -131.907780 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -429.425902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.955451 (E_RNA) where: Base-Base interactions energy: -297.813 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.219 local terms energy: -131.923166 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -445.952085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.952085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.817940 (E_RNA) where: Base-Base interactions energy: -321.141 where: short stacking energy: -137.741 Base-Backbone interact. energy: -1.078 local terms energy: -124.599205 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -376.576082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.576082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.922973 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -106.349 Base-Backbone interact. energy: -0.438 local terms energy: -116.361313 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -366.039846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.039846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.519290 (E_RNA) where: Base-Base interactions energy: -252.101 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.091 local terms energy: -114.327404 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -506.750736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.860008 (E_RNA) where: Base-Base interactions energy: -354.235 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.159 local terms energy: -152.466344 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -490.518806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.518806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.544655 (E_RNA) where: Base-Base interactions energy: -341.567 where: short stacking energy: -144.483 Base-Backbone interact. energy: -1.322 local terms energy: -147.655293 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -483.365527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.365527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.555310 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.350 local terms energy: -155.530796 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -474.823984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.823984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.874150 (E_RNA) where: Base-Base interactions energy: -323.490 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.163 local terms energy: -151.220951 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -475.598332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.598332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182013 (E_RNA) where: Base-Base interactions energy: -325.222 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.193 local terms energy: -150.767555 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -452.749276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.749276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.160022 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.183 local terms energy: -143.412104 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -431.166019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.166019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.289831 (E_RNA) where: Base-Base interactions energy: -292.621 where: short stacking energy: -128.990 Base-Backbone interact. energy: -0.130 local terms energy: -138.538588 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -447.835928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.835928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.885549 (E_RNA) where: Base-Base interactions energy: -325.485 where: short stacking energy: -117.512 Base-Backbone interact. energy: 2.059 local terms energy: -124.459216 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -372.864501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.864501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.335598 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -100.776 Base-Backbone interact. energy: 1.162 local terms energy: -121.932682 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -382.149719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.149719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.347249 (E_RNA) where: Base-Base interactions energy: -261.988 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.525 local terms energy: -119.833821 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -501.124444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.124444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.822349 (E_RNA) where: Base-Base interactions energy: -353.786 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.067 local terms energy: -147.969553 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -495.770670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.770670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802648 (E_RNA) where: Base-Base interactions energy: -338.543 where: short stacking energy: -159.769 Base-Backbone interact. energy: -1.150 local terms energy: -157.110373 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 1.032 (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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -476.055994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.055994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.337918 (E_RNA) where: Base-Base interactions energy: -321.803 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.165 local terms energy: -154.370313 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -450.520193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.520193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.520193 (E_RNA) where: Base-Base interactions energy: -303.173 where: short stacking energy: -119.860 Base-Backbone interact. energy: -1.051 local terms energy: -146.295884 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -476.220852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.220852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.369698 (E_RNA) where: Base-Base interactions energy: -319.476 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.068 local terms energy: -156.962213 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -451.531424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.531424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.014785 (E_RNA) where: Base-Base interactions energy: -317.864 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.016 local terms energy: -134.133970 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -429.320307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.320307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.496869 (E_RNA) where: Base-Base interactions energy: -291.206 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.162 local terms energy: -138.128647 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -422.358598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.358598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.344236 (E_RNA) where: Base-Base interactions energy: -302.092 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.229 local terms energy: -121.023069 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -394.306607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.306607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.469737 (E_RNA) where: Base-Base interactions energy: -277.217 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.103 local terms energy: -117.149910 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -408.768987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.768987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.919175 (E_RNA) where: Base-Base interactions energy: -283.134 where: short stacking energy: -118.959 Base-Backbone interact. energy: 0.769 local terms energy: -126.554414 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -502.675225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.232466 (E_RNA) where: Base-Base interactions energy: -344.472 where: short stacking energy: -160.807 Base-Backbone interact. energy: 0.533 local terms energy: -159.293509 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -491.204867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.204867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.719930 (E_RNA) where: Base-Base interactions energy: -344.170 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.003 local terms energy: -147.546203 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -45.098 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -486.853461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.853461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.949806 (E_RNA) where: Base-Base interactions energy: -346.453 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.017 local terms energy: -140.479342 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -471.605909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.605909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.213641 (E_RNA) where: Base-Base interactions energy: -323.819 where: short stacking energy: -140.986 Base-Backbone interact. energy: -1.686 local terms energy: -146.709121 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -456.511166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.511166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.717736 (E_RNA) where: Base-Base interactions energy: -314.942 where: short stacking energy: -140.892 Base-Backbone interact. energy: 1.433 local terms energy: -143.208789 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -451.018812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.925103 (E_RNA) where: Base-Base interactions energy: -306.703 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.794 local terms energy: -144.427653 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -433.677537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.677537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.244508 (E_RNA) where: Base-Base interactions energy: -303.384 where: short stacking energy: -124.324 Base-Backbone interact. energy: 0.621 local terms energy: -131.481576 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -420.698443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.698443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.398896 (E_RNA) where: Base-Base interactions energy: -301.100 where: short stacking energy: -123.929 Base-Backbone interact. energy: -1.106 local terms energy: -119.193113 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -400.108813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.108813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.245588 (E_RNA) where: Base-Base interactions energy: -273.842 where: short stacking energy: -118.466 Base-Backbone interact. energy: 0.476 local terms energy: -126.880040 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -422.187556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.187556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.446022 (E_RNA) where: Base-Base interactions energy: -290.776 where: short stacking energy: -124.686 Base-Backbone interact. energy: 0.705 local terms energy: -132.374937 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -524.973517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.973517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.119719 (E_RNA) where: Base-Base interactions energy: -361.281 where: short stacking energy: -162.680 Base-Backbone interact. energy: -1.468 local terms energy: -162.369961 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -502.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.996922 (E_RNA) where: Base-Base interactions energy: -338.473 where: short stacking energy: -148.846 Base-Backbone interact. energy: -1.193 local terms energy: -163.330827 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -490.747736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.747736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.913695 (E_RNA) where: Base-Base interactions energy: -343.749 where: short stacking energy: -155.699 Base-Backbone interact. energy: -1.101 local terms energy: -146.063304 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -451.034808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.443956 (E_RNA) where: Base-Base interactions energy: -315.195 where: short stacking energy: -131.875 Base-Backbone interact. energy: -1.659 local terms energy: -134.590188 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -450.769157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.769157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.818469 (E_RNA) where: Base-Base interactions energy: -312.597 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.391 local terms energy: -137.830574 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -447.303230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.303230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.476286 (E_RNA) where: Base-Base interactions energy: -312.312 where: short stacking energy: -138.982 Base-Backbone interact. energy: 0.061 local terms energy: -135.225814 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -427.755638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.755638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.137974 (E_RNA) where: Base-Base interactions energy: -304.310 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.553 local terms energy: -123.274824 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -452.063720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.063720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.153659 (E_RNA) where: Base-Base interactions energy: -323.650 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.128 local terms energy: -128.375076 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -407.850398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.850398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.218035 (E_RNA) where: Base-Base interactions energy: -285.478 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.917 local terms energy: -121.823472 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -400.614420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.614420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.782557 (E_RNA) where: Base-Base interactions energy: -277.319 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.021 local terms energy: -123.442903 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -514.496369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.496369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.496369 (E_RNA) where: Base-Base interactions energy: -363.112 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.208 local terms energy: -151.177005 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -506.356365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.356365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.534420 (E_RNA) where: Base-Base interactions energy: -361.446 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.985 local terms energy: -144.103468 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -501.740293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054627 (E_RNA) where: Base-Base interactions energy: -342.809 where: short stacking energy: -150.117 Base-Backbone interact. energy: -2.291 local terms energy: -156.954572 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -478.081934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.184794 (E_RNA) where: Base-Base interactions energy: -342.601 where: short stacking energy: -154.974 Base-Backbone interact. energy: 0.071 local terms energy: -135.654809 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -473.244114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.244114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.802146 (E_RNA) where: Base-Base interactions energy: -325.960 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.341 local terms energy: -147.501393 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -443.648155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.648155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.235167 (E_RNA) where: Base-Base interactions energy: -327.804 where: short stacking energy: -142.885 Base-Backbone interact. energy: 1.414 local terms energy: -117.844904 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -440.619115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.619115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.114207 (E_RNA) where: Base-Base interactions energy: -312.010 where: short stacking energy: -141.975 Base-Backbone interact. energy: 1.402 local terms energy: -130.505665 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -406.635295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.635295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.894136 (E_RNA) where: Base-Base interactions energy: -278.014 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.312 local terms energy: -128.567532 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -416.094516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.094516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.158080 (E_RNA) where: Base-Base interactions energy: -283.665 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.514 local terms energy: -131.978861 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -381.340410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.340410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.873874 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.590 local terms energy: -112.892130 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -511.485388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695722 (E_RNA) where: Base-Base interactions energy: -346.633 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.093 local terms energy: -164.970289 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -508.140492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.140492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.581119 (E_RNA) where: Base-Base interactions energy: -355.104 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.645 local terms energy: -152.832886 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -497.805956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.805956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.023168 (E_RNA) where: Base-Base interactions energy: -343.177 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.759 local terms energy: -154.086538 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -480.431748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.431748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.144656 (E_RNA) where: Base-Base interactions energy: -330.897 where: short stacking energy: -148.193 Base-Backbone interact. energy: -0.629 local terms energy: -149.618471 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -457.577337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.931655 (E_RNA) where: Base-Base interactions energy: -303.896 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.340 local terms energy: -153.696053 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -450.585618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.585618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.355474 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.458 local terms energy: -129.138047 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -430.224994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.224994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.433079 (E_RNA) where: Base-Base interactions energy: -309.166 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.114 local terms energy: -121.153046 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -417.359394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.359394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.744293 (E_RNA) where: Base-Base interactions energy: -284.948 where: short stacking energy: -114.310 Base-Backbone interact. energy: 0.075 local terms energy: -132.871011 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -405.416039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.416039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.737499 (E_RNA) where: Base-Base interactions energy: -284.498 where: short stacking energy: -114.853 Base-Backbone interact. energy: -1.139 local terms energy: -120.100574 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -369.278599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.278599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.401634 (E_RNA) where: Base-Base interactions energy: -248.701 where: short stacking energy: -93.400 Base-Backbone interact. energy: 0.350 local terms energy: -121.050166 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -507.094880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.094880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174631 (E_RNA) where: Base-Base interactions energy: -345.390 where: short stacking energy: -159.702 Base-Backbone interact. energy: 1.508 local terms energy: -163.292814 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -492.990995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.226066 (E_RNA) where: Base-Base interactions energy: -341.973 where: short stacking energy: -146.986 Base-Backbone interact. energy: -1.566 local terms energy: -149.686971 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -498.260807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.260807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.763765 (E_RNA) where: Base-Base interactions energy: -344.948 where: short stacking energy: -152.627 Base-Backbone interact. energy: -1.165 local terms energy: -152.650768 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -495.330858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.838474 (E_RNA) where: Base-Base interactions energy: -339.277 where: short stacking energy: -152.125 Base-Backbone interact. energy: -1.579 local terms energy: -154.983167 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -452.238954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.238954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.309885 (E_RNA) where: Base-Base interactions energy: -308.038 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.183 local terms energy: -144.089475 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -433.908815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.908815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.039563 (E_RNA) where: Base-Base interactions energy: -300.068 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.272 local terms energy: -133.699636 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -426.168283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.168283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978513 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -119.555 Base-Backbone interact. energy: 0.476 local terms energy: -138.336087 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -425.781140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.781140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.285390 (E_RNA) where: Base-Base interactions energy: -295.922 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.382 local terms energy: -129.982147 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -401.771446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.771446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.183373 (E_RNA) where: Base-Base interactions energy: -276.641 where: short stacking energy: -109.436 Base-Backbone interact. energy: -2.077 local terms energy: -123.466031 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -398.733315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.733315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.190073 (E_RNA) where: Base-Base interactions energy: -274.499 where: short stacking energy: -103.119 Base-Backbone interact. energy: -0.349 local terms energy: -124.342424 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -505.809263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.225991 (E_RNA) where: Base-Base interactions energy: -350.076 where: short stacking energy: -161.284 Base-Backbone interact. energy: -1.460 local terms energy: -154.689541 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -498.191555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.191555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867616 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.677 local terms energy: -157.528791 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -481.963930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.963930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.564477 (E_RNA) where: Base-Base interactions energy: -332.615 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.327 local terms energy: -149.622508 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -471.077003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.077003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.487558 (E_RNA) where: Base-Base interactions energy: -332.440 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.150 local terms energy: -138.897624 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -464.796144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.796144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.984920 (E_RNA) where: Base-Base interactions energy: -320.371 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.297 local terms energy: -144.317469 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -420.041472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.041472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.547889 (E_RNA) where: Base-Base interactions energy: -300.015 where: short stacking energy: -130.980 Base-Backbone interact. energy: -0.571 local terms energy: -119.962465 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -32.914 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -445.224939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.224939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.766747 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.201 local terms energy: -130.677443 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -41.498 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: 280 Temperature: 1.250000 Total energy: -425.960741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.960741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.926705 (E_RNA) where: Base-Base interactions energy: -301.026 where: short stacking energy: -124.190 Base-Backbone interact. energy: 1.539 local terms energy: -127.439917 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -418.159864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.159864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.496283 (E_RNA) where: Base-Base interactions energy: -293.915 where: short stacking energy: -125.528 Base-Backbone interact. energy: -0.310 local terms energy: -124.271545 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -394.108965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.108965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.661317 (E_RNA) where: Base-Base interactions energy: -278.677 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.786 local terms energy: -115.198108 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -512.724068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.724068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.992255 (E_RNA) where: Base-Base interactions energy: -350.845 where: short stacking energy: -161.214 Base-Backbone interact. energy: -1.954 local terms energy: -160.192549 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -496.329943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.329943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.535723 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.399 local terms energy: -156.858573 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -474.021047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.021047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.456249 (E_RNA) where: Base-Base interactions energy: -321.718 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.307 local terms energy: -152.431851 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -465.127865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.127865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.567578 (E_RNA) where: Base-Base interactions energy: -328.845 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.172 local terms energy: -136.550613 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -454.677830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.677830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.813933 (E_RNA) where: Base-Base interactions energy: -315.153 where: short stacking energy: -129.827 Base-Backbone interact. energy: -1.784 local terms energy: -137.877046 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -468.178533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.341423 (E_RNA) where: Base-Base interactions energy: -321.970 where: short stacking energy: -139.225 Base-Backbone interact. energy: -1.500 local terms energy: -144.871562 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -432.237014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.237014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.273648 (E_RNA) where: Base-Base interactions energy: -310.060 where: short stacking energy: -133.212 Base-Backbone interact. energy: -1.226 local terms energy: -120.987224 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -411.455131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.455131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.566460 (E_RNA) where: Base-Base interactions energy: -285.412 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.532 local terms energy: -125.622671 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -377.670733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.670733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.969012 (E_RNA) where: Base-Base interactions energy: -253.862 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.150 local terms energy: -123.957677 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -393.647000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.647000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.389487 (E_RNA) where: Base-Base interactions energy: -271.897 where: short stacking energy: -118.965 Base-Backbone interact. energy: 0.540 local terms energy: -123.032286 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -499.556407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.556407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732340 (E_RNA) where: Base-Base interactions energy: -344.857 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.382 local terms energy: -154.493639 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -490.525760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.525760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.912952 (E_RNA) where: Base-Base interactions energy: -337.647 where: short stacking energy: -151.278 Base-Backbone interact. energy: -1.146 local terms energy: -152.119641 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -484.030768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.030768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.384599 (E_RNA) where: Base-Base interactions energy: -336.113 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.916 local terms energy: -147.355023 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -464.506469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.506469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.236210 (E_RNA) where: Base-Base interactions energy: -326.196 where: short stacking energy: -146.511 Base-Backbone interact. energy: 3.332 local terms energy: -142.372187 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -454.287942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.287942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526738 (E_RNA) where: Base-Base interactions energy: -327.821 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.083 local terms energy: -126.623482 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -453.683508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.683508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.908744 (E_RNA) where: Base-Base interactions energy: -310.655 where: short stacking energy: -137.781 Base-Backbone interact. energy: -1.455 local terms energy: -141.797908 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -431.129998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.129998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.404611 (E_RNA) where: Base-Base interactions energy: -300.999 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.090 local terms energy: -130.315203 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -401.303427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.303427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.490361 (E_RNA) where: Base-Base interactions energy: -280.576 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.084 local terms energy: -120.830440 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -433.283625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.283625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.459177 (E_RNA) where: Base-Base interactions energy: -298.130 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.166 local terms energy: -135.163041 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -373.087930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.087930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.585373 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -105.266 Base-Backbone interact. energy: -0.782 local terms energy: -111.235547 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -512.743903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.743903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.174809 (E_RNA) where: Base-Base interactions energy: -351.526 where: short stacking energy: -154.224 Base-Backbone interact. energy: -1.445 local terms energy: -160.203779 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -500.450217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.450217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.644854 (E_RNA) where: Base-Base interactions energy: -345.653 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.116 local terms energy: -154.876025 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -490.035536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.035536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380109 (E_RNA) where: Base-Base interactions energy: -328.917 where: short stacking energy: -139.845 Base-Backbone interact. energy: -2.481 local terms energy: -158.982146 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -467.444622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891165 (E_RNA) where: Base-Base interactions energy: -328.036 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.169 local terms energy: -139.686410 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -449.716635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.716635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.385661 (E_RNA) where: Base-Base interactions energy: -312.736 where: short stacking energy: -122.892 Base-Backbone interact. energy: -0.907 local terms energy: -136.742390 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -448.947903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.554729 (E_RNA) where: Base-Base interactions energy: -315.679 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.637 local terms energy: -133.238947 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -415.381615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.381615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.446681 (E_RNA) where: Base-Base interactions energy: -293.646 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.554 local terms energy: -121.246279 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -402.642642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.642642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.635904 (E_RNA) where: Base-Base interactions energy: -268.421 where: short stacking energy: -117.910 Base-Backbone interact. energy: -0.764 local terms energy: -134.450330 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -419.075805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.075805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.632152 (E_RNA) where: Base-Base interactions energy: -295.516 where: short stacking energy: -132.604 Base-Backbone interact. energy: 0.141 local terms energy: -124.256387 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -377.620648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.818680 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.292 local terms energy: -112.529358 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -499.771632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.956026 (E_RNA) where: Base-Base interactions energy: -344.585 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.449 local terms energy: -154.922408 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -501.123033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.123033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178625 (E_RNA) where: Base-Base interactions energy: -343.508 where: short stacking energy: -155.416 Base-Backbone interact. energy: -1.456 local terms energy: -156.215339 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -469.315738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.315738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.504946 (E_RNA) where: Base-Base interactions energy: -325.060 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.945 local terms energy: -143.499957 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -492.542936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.542936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.762631 (E_RNA) where: Base-Base interactions energy: -346.304 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.435 local terms energy: -146.023857 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -456.474532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.243837 (E_RNA) where: Base-Base interactions energy: -325.910 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.054 local terms energy: -131.279562 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -455.529541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.529541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.651350 (E_RNA) where: Base-Base interactions energy: -308.273 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.830 local terms energy: -146.548515 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -421.729587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.729587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.032362 (E_RNA) where: Base-Base interactions energy: -295.145 where: short stacking energy: -116.656 Base-Backbone interact. energy: -1.035 local terms energy: -125.852740 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -32.088 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -429.400280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.400280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.532813 (E_RNA) where: Base-Base interactions energy: -297.175 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.171 local terms energy: -132.187313 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -400.181795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.181795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.270593 (E_RNA) where: Base-Base interactions energy: -272.091 where: short stacking energy: -125.762 Base-Backbone interact. energy: 2.467 local terms energy: -130.647232 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -378.435612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.435612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.431409 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.315 local terms energy: -108.924941 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -500.162038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.162038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.897271 (E_RNA) where: Base-Base interactions energy: -340.172 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.301 local terms energy: -160.424870 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -500.914830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.914830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.280939 (E_RNA) where: Base-Base interactions energy: -343.903 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.627 local terms energy: -156.751502 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -475.702453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.243989 (E_RNA) where: Base-Base interactions energy: -341.754 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.161 local terms energy: -134.329008 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -472.130849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.130849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.398737 (E_RNA) where: Base-Base interactions energy: -331.656 where: short stacking energy: -139.250 Base-Backbone interact. energy: -1.257 local terms energy: -139.485532 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -459.453938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.453938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.756750 (E_RNA) where: Base-Base interactions energy: -316.338 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.687 local terms energy: -142.730879 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -418.987949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.987949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.478495 (E_RNA) where: Base-Base interactions energy: -286.825 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.088 local terms energy: -132.565572 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -430.429515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.429515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.756406 (E_RNA) where: Base-Base interactions energy: -296.629 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.264 local terms energy: -133.863876 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -418.856692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.856692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.505356 (E_RNA) where: Base-Base interactions energy: -306.528 where: short stacking energy: -114.590 Base-Backbone interact. energy: -0.291 local terms energy: -112.686900 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -408.993986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.993986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.559984 (E_RNA) where: Base-Base interactions energy: -285.962 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.718 local terms energy: -122.879757 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -367.049953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.049953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.193996 (E_RNA) where: Base-Base interactions energy: -244.672 where: short stacking energy: -97.921 Base-Backbone interact. energy: 0.301 local terms energy: -122.823601 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -506.964627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535655 (E_RNA) where: Base-Base interactions energy: -346.769 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.843 local terms energy: -159.923446 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -500.461541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.461541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.842999 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.765 local terms energy: -151.315658 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -480.461215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.461215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.222614 (E_RNA) where: Base-Base interactions energy: -330.538 where: short stacking energy: -142.533 Base-Backbone interact. energy: -0.770 local terms energy: -150.915190 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -484.322139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.322139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.490108 (E_RNA) where: Base-Base interactions energy: -335.508 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.940 local terms energy: -148.041980 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -450.384256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.384256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.560190 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.072 local terms energy: -139.803722 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -443.761388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.173114 (E_RNA) where: Base-Base interactions energy: -302.757 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.284 local terms energy: -141.132239 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -419.650641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.650641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.049926 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -126.694 Base-Backbone interact. energy: -0.547 local terms energy: -117.969495 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -33.817 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -414.204736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.204736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.454307 (E_RNA) where: Base-Base interactions energy: -278.652 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.412 local terms energy: -135.389641 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -408.820881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.820881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.635982 (E_RNA) where: Base-Base interactions energy: -284.733 where: short stacking energy: -119.666 Base-Backbone interact. energy: 0.544 local terms energy: -125.447040 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -361.826892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.826892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293509 (E_RNA) where: Base-Base interactions energy: -259.497 where: short stacking energy: -104.902 Base-Backbone interact. energy: 0.026 local terms energy: -102.822650 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -487.944769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.944769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.189031 (E_RNA) where: Base-Base interactions energy: -330.011 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.051 local terms energy: -158.126880 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -501.427527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541138 (E_RNA) where: Base-Base interactions energy: -348.310 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.286 local terms energy: -153.945181 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -481.955038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.955038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.006676 (E_RNA) where: Base-Base interactions energy: -331.312 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.251 local terms energy: -150.443067 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -462.758656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.758656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.409141 (E_RNA) where: Base-Base interactions energy: -316.738 where: short stacking energy: -142.331 Base-Backbone interact. energy: 1.303 local terms energy: -147.974346 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -478.052230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.052230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.624742 (E_RNA) where: Base-Base interactions energy: -332.682 where: short stacking energy: -137.272 Base-Backbone interact. energy: 1.249 local terms energy: -147.192065 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -462.610850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.610850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837213 (E_RNA) where: Base-Base interactions energy: -324.703 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.160 local terms energy: -137.973958 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -424.847750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.847750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.085405 (E_RNA) where: Base-Base interactions energy: -308.151 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.192 local terms energy: -116.742867 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -416.291772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.291772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.471791 (E_RNA) where: Base-Base interactions energy: -306.273 where: short stacking energy: -130.199 Base-Backbone interact. energy: -1.163 local terms energy: -109.035017 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -395.753536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.753536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.029474 (E_RNA) where: Base-Base interactions energy: -281.395 where: short stacking energy: -115.276 Base-Backbone interact. energy: 0.570 local terms energy: -115.204634 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -365.914254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.914254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.395987 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -101.509 Base-Backbone interact. energy: -0.640 local terms energy: -106.675572 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -509.276032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.276032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.315611 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.175 local terms energy: -148.017514 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -499.972509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.972509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.358812 (E_RNA) where: Base-Base interactions energy: -345.478 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.830 local terms energy: -154.051168 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -466.608543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.608543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.833322 (E_RNA) where: Base-Base interactions energy: -320.871 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.238 local terms energy: -145.723565 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -481.239741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.239741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.395514 (E_RNA) where: Base-Base interactions energy: -339.290 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.610 local terms energy: -141.496227 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -469.660506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.660506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915597 (E_RNA) where: Base-Base interactions energy: -322.594 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.058 local terms energy: -147.262797 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -463.060888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.060888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.463440 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -123.201 Base-Backbone interact. energy: -2.473 local terms energy: -139.133387 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -432.296162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.296162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.737521 (E_RNA) where: Base-Base interactions energy: -304.025 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.149 local terms energy: -128.563063 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -405.461292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.461292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.487468 (E_RNA) where: Base-Base interactions energy: -281.638 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.171 local terms energy: -124.677979 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -400.895218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.895218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.285999 (E_RNA) where: Base-Base interactions energy: -280.167 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.880 local terms energy: -120.238726 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -376.288308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.288308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.391651 (E_RNA) where: Base-Base interactions energy: -271.467 where: short stacking energy: -115.105 Base-Backbone interact. energy: -1.246 local terms energy: -103.678064 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -504.641313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.978528 (E_RNA) where: Base-Base interactions energy: -352.853 where: short stacking energy: -149.586 Base-Backbone interact. energy: 0.115 local terms energy: -152.240589 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -493.976307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.976307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.310801 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.317 local terms energy: -145.286202 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -476.490469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.490469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.878846 (E_RNA) where: Base-Base interactions energy: -337.053 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.672 local terms energy: -139.153234 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -471.634922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.634922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.839361 (E_RNA) where: Base-Base interactions energy: -326.242 where: short stacking energy: -131.552 Base-Backbone interact. energy: -1.158 local terms energy: -144.439284 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -469.465878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.465878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.216894 (E_RNA) where: Base-Base interactions energy: -330.825 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.119 local terms energy: -139.273434 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -426.684493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.684493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.879818 (E_RNA) where: Base-Base interactions energy: -298.903 where: short stacking energy: -123.035 Base-Backbone interact. energy: 0.662 local terms energy: -128.639153 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -428.264783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.264783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.590399 (E_RNA) where: Base-Base interactions energy: -312.988 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.945 local terms energy: -114.657009 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -399.999940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.999940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.239369 (E_RNA) where: Base-Base interactions energy: -277.789 where: short stacking energy: -120.291 Base-Backbone interact. energy: 0.438 local terms energy: -122.887838 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -415.313022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.313022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.775243 (E_RNA) where: Base-Base interactions energy: -283.010 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.234 local terms energy: -132.531743 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -404.628139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.628139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.878720 (E_RNA) where: Base-Base interactions energy: -275.138 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.196 local terms energy: -129.543799 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -505.958526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.958526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.478780 (E_RNA) where: Base-Base interactions energy: -348.643 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.381 local terms energy: -157.454750 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -521.929587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.929587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.948905 (E_RNA) where: Base-Base interactions energy: -358.207 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.509 local terms energy: -163.233552 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -478.328752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.328752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421746 (E_RNA) where: Base-Base interactions energy: -336.913 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.029 local terms energy: -141.480055 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -476.155056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.155056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.225738 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.089 local terms energy: -142.191093 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -452.546713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.944837 (E_RNA) where: Base-Base interactions energy: -318.107 where: short stacking energy: -133.367 Base-Backbone interact. energy: -1.269 local terms energy: -133.568702 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -461.762635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.762635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.795111 (E_RNA) where: Base-Base interactions energy: -336.094 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.038 local terms energy: -125.662550 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -441.729115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.729115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.943087 (E_RNA) where: Base-Base interactions energy: -310.006 where: short stacking energy: -137.154 Base-Backbone interact. energy: -0.844 local terms energy: -131.092262 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -393.876948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.876948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.309738 (E_RNA) where: Base-Base interactions energy: -267.895 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.506 local terms energy: -125.907837 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -408.940143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.940143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.263851 (E_RNA) where: Base-Base interactions energy: -285.304 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.741 local terms energy: -123.218625 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -380.821908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.821908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.878251 (E_RNA) where: Base-Base interactions energy: -263.565 where: short stacking energy: -110.035 Base-Backbone interact. energy: -0.920 local terms energy: -116.393405 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -515.435104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.435104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598657 (E_RNA) where: Base-Base interactions energy: -350.984 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.337 local terms energy: -164.277842 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -509.927545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151541 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -157.326 Base-Backbone interact. energy: 2.633 local terms energy: -156.399901 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -502.937767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.937767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.478378 (E_RNA) where: Base-Base interactions energy: -342.377 where: short stacking energy: -147.711 Base-Backbone interact. energy: -2.113 local terms energy: -158.988914 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -458.375404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.375404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.906347 (E_RNA) where: Base-Base interactions energy: -315.777 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.811 local terms energy: -142.318277 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -476.697645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.697645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.713970 (E_RNA) where: Base-Base interactions energy: -335.559 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.020 local terms energy: -141.134737 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -451.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.974618 (E_RNA) where: Base-Base interactions energy: -313.965 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.041 local terms energy: -137.968697 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -426.398536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.398536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.549470 (E_RNA) where: Base-Base interactions energy: -293.192 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.299 local terms energy: -133.058350 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -395.694560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.694560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.151569 (E_RNA) where: Base-Base interactions energy: -269.817 where: short stacking energy: -111.636 Base-Backbone interact. energy: 0.955 local terms energy: -127.289097 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -394.994303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.994303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.202161 (E_RNA) where: Base-Base interactions energy: -279.240 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.061 local terms energy: -115.900518 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -351.594307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.594307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.070043 (E_RNA) where: Base-Base interactions energy: -252.708 where: short stacking energy: -90.365 Base-Backbone interact. energy: -0.978 local terms energy: -98.384200 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -510.975597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.975597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048017 (E_RNA) where: Base-Base interactions energy: -361.753 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.298 local terms energy: -148.997180 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -502.257063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.257063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.564590 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -154.302 Base-Backbone interact. energy: -1.816 local terms energy: -154.952133 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -486.856286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.856286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131739 (E_RNA) where: Base-Base interactions energy: -343.410 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.033 local terms energy: -143.688348 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -489.137908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.137908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.526556 (E_RNA) where: Base-Base interactions energy: -333.799 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.457 local terms energy: -155.271023 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -475.148433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.148433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.472196 (E_RNA) where: Base-Base interactions energy: -324.885 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.762 local terms energy: -149.825608 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -454.125263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.125263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.486253 (E_RNA) where: Base-Base interactions energy: -317.347 where: short stacking energy: -137.927 Base-Backbone interact. energy: -1.068 local terms energy: -136.071317 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -425.170171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.170171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.326385 (E_RNA) where: Base-Base interactions energy: -294.506 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.604 local terms energy: -130.216512 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -415.304892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.304892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.587920 (E_RNA) where: Base-Base interactions energy: -288.715 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.645 local terms energy: -126.227197 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -403.898265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.898265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.941727 (E_RNA) where: Base-Base interactions energy: -277.061 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.869 local terms energy: -126.011559 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -399.274797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.274797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.525385 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -99.946 Base-Backbone interact. energy: -1.516 local terms energy: -125.142612 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -513.751670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.366996 (E_RNA) where: Base-Base interactions energy: -359.828 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.488 local terms energy: -154.051211 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -510.374493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.374493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.539673 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -155.084 Base-Backbone interact. energy: -2.046 local terms energy: -155.417120 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -490.070923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.070923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464208 (E_RNA) where: Base-Base interactions energy: -341.599 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.405 local terms energy: -148.461022 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -479.776921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.776921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.809431 (E_RNA) where: Base-Base interactions energy: -331.753 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.003 local terms energy: -148.053257 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.033 (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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -462.987157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.987157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.211671 (E_RNA) where: Base-Base interactions energy: -325.406 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.013 local terms energy: -137.792562 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -442.067533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.067533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607766 (E_RNA) where: Base-Base interactions energy: -303.959 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.296 local terms energy: -138.353331 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -430.069448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.069448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.599457 (E_RNA) where: Base-Base interactions energy: -303.144 where: short stacking energy: -130.997 Base-Backbone interact. energy: -1.275 local terms energy: -126.180537 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -401.013835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.013835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.566039 (E_RNA) where: Base-Base interactions energy: -290.097 where: short stacking energy: -121.852 Base-Backbone interact. energy: -1.000 local terms energy: -110.469130 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -393.183695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.183695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.803662 (E_RNA) where: Base-Base interactions energy: -272.736 where: short stacking energy: -112.138 Base-Backbone interact. energy: 0.130 local terms energy: -121.197424 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -396.308930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.308930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.088249 (E_RNA) where: Base-Base interactions energy: -279.522 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.342 local terms energy: -117.223692 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -504.521030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.521030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.373482 (E_RNA) where: Base-Base interactions energy: -351.335 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.756 local terms energy: -153.282540 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -514.341135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.341135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.781266 (E_RNA) where: Base-Base interactions energy: -354.226 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.245 local terms energy: -160.310258 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -490.653351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.653351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.042702 (E_RNA) where: Base-Base interactions energy: -342.504 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.366 local terms energy: -148.172612 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -474.814054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.814054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.905685 (E_RNA) where: Base-Base interactions energy: -333.386 where: short stacking energy: -142.117 Base-Backbone interact. energy: -1.804 local terms energy: -139.715328 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -466.958213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.958213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180490 (E_RNA) where: Base-Base interactions energy: -324.650 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.963 local terms energy: -141.567508 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -437.185363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.185363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.415965 (E_RNA) where: Base-Base interactions energy: -300.916 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.291 local terms energy: -136.209455 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -415.975951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.975951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.304225 (E_RNA) where: Base-Base interactions energy: -286.548 where: short stacking energy: -121.009 Base-Backbone interact. energy: -0.165 local terms energy: -129.591718 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -417.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.103212 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -124.931 Base-Backbone interact. energy: -0.169 local terms energy: -139.097614 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -364.868617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.491024 (E_RNA) where: Base-Base interactions energy: -250.666 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.519 local terms energy: -114.306185 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -396.722237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.722237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.039961 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -116.876 Base-Backbone interact. energy: -1.083 local terms energy: -107.122031 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -510.662190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325393 (E_RNA) where: Base-Base interactions energy: -352.281 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.808 local terms energy: -158.236190 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -501.217246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.217246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470260 (E_RNA) where: Base-Base interactions energy: -348.541 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.086 local terms energy: -152.843228 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -489.569643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.618297 (E_RNA) where: Base-Base interactions energy: -331.324 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.496 local terms energy: -158.797799 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -465.612180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.612180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.774768 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.353 local terms energy: -144.423398 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -461.733774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.150358 (E_RNA) where: Base-Base interactions energy: -321.298 where: short stacking energy: -154.588 Base-Backbone interact. energy: -1.297 local terms energy: -139.556225 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -437.989422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.989422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.432373 (E_RNA) where: Base-Base interactions energy: -302.132 where: short stacking energy: -124.519 Base-Backbone interact. energy: -0.084 local terms energy: -136.216245 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -409.568053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.568053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.749998 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.095 local terms energy: -132.051994 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -425.866345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.866345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.445411 (E_RNA) where: Base-Base interactions energy: -305.465 where: short stacking energy: -117.829 Base-Backbone interact. energy: 0.510 local terms energy: -121.490008 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -388.560512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.703871 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -111.954 Base-Backbone interact. energy: -0.596 local terms energy: -114.639350 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -399.442708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.442708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.410271 (E_RNA) where: Base-Base interactions energy: -266.300 where: short stacking energy: -114.385 Base-Backbone interact. energy: -0.418 local terms energy: -133.691730 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -513.228788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.385042 (E_RNA) where: Base-Base interactions energy: -356.784 where: short stacking energy: -152.882 Base-Backbone interact. energy: -1.445 local terms energy: -155.155793 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -503.588170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.588170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.832025 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.184 local terms energy: -149.639942 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -482.118617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.348105 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.051 local terms energy: -141.773099 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -465.338259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.338259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.561245 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.201 local terms energy: -152.983225 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -450.368443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.368443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.523821 (E_RNA) where: Base-Base interactions energy: -316.210 where: short stacking energy: -123.297 Base-Backbone interact. energy: -1.830 local terms energy: -132.483847 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -453.311933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.311933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.686428 (E_RNA) where: Base-Base interactions energy: -314.937 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.345 local terms energy: -138.405087 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -442.598345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.598345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367992 (E_RNA) where: Base-Base interactions energy: -315.233 where: short stacking energy: -125.017 Base-Backbone interact. energy: -0.190 local terms energy: -127.944899 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -406.795429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.795429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.340155 (E_RNA) where: Base-Base interactions energy: -278.883 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.639 local terms energy: -127.818015 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -393.848055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.848055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.007560 (E_RNA) where: Base-Base interactions energy: -265.640 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.679 local terms energy: -127.688951 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -377.002423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.002423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.105748 (E_RNA) where: Base-Base interactions energy: -281.324 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.723 local terms energy: -95.058848 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -498.311905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.311905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.666261 (E_RNA) where: Base-Base interactions energy: -333.331 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.163 local terms energy: -165.172401 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -503.290009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.290009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.658823 (E_RNA) where: Base-Base interactions energy: -347.343 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.309 local terms energy: -156.006599 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -496.982762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.982762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.130000 (E_RNA) where: Base-Base interactions energy: -335.966 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.016 local terms energy: -161.148762 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -480.295375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.295375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.586494 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.160 local terms energy: -155.790742 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -459.147856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.147856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.303153 (E_RNA) where: Base-Base interactions energy: -312.033 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.736 local terms energy: -146.534200 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -443.011768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.011768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758286 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.908 local terms energy: -140.154175 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -444.996414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.996414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.091061 (E_RNA) where: Base-Base interactions energy: -297.902 where: short stacking energy: -134.241 Base-Backbone interact. energy: 0.509 local terms energy: -147.697683 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -394.969164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.969164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.545340 (E_RNA) where: Base-Base interactions energy: -269.841 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.410 local terms energy: -125.294668 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -374.446034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.446034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.771947 (E_RNA) where: Base-Base interactions energy: -256.649 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.225 local terms energy: -117.898823 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -353.417431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.417431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.779851 (E_RNA) where: Base-Base interactions energy: -244.667 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.436 local terms energy: -108.677041 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -505.837659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.837659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.927738 (E_RNA) where: Base-Base interactions energy: -359.872 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.075 local terms energy: -145.980787 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -487.080500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.080500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.119706 (E_RNA) where: Base-Base interactions energy: -344.626 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.035 local terms energy: -142.459028 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -479.041873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.041873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.723771 (E_RNA) where: Base-Base interactions energy: -328.713 where: short stacking energy: -154.093 Base-Backbone interact. energy: 0.280 local terms energy: -151.290256 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -471.854491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.499989 (E_RNA) where: Base-Base interactions energy: -331.529 where: short stacking energy: -136.083 Base-Backbone interact. energy: -1.028 local terms energy: -139.942919 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -460.106886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.106886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217532 (E_RNA) where: Base-Base interactions energy: -320.556 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.151 local terms energy: -139.510826 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -438.803777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.803777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.977766 (E_RNA) where: Base-Base interactions energy: -302.780 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.530 local terms energy: -135.668141 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -440.575860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.575860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.866477 (E_RNA) where: Base-Base interactions energy: -307.470 where: short stacking energy: -131.913 Base-Backbone interact. energy: 0.178 local terms energy: -133.574471 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -400.786103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.786103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.157656 (E_RNA) where: Base-Base interactions energy: -287.439 where: short stacking energy: -119.917 Base-Backbone interact. energy: -0.408 local terms energy: -113.310393 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -366.493788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.493788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825945 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -101.819 Base-Backbone interact. energy: 0.405 local terms energy: -118.742611 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -356.537845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.537845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.702515 (E_RNA) where: Base-Base interactions energy: -245.901 where: short stacking energy: -98.047 Base-Backbone interact. energy: -0.253 local terms energy: -110.548450 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -492.276735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.276735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982616 (E_RNA) where: Base-Base interactions energy: -342.338 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.019 local terms energy: -150.625798 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.706 (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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -494.996964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.996964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206936 (E_RNA) where: Base-Base interactions energy: -333.828 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.067 local terms energy: -161.312368 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -481.411283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.411283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.692533 (E_RNA) where: Base-Base interactions energy: -330.103 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.374 local terms energy: -151.215725 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -480.488229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.488229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618656 (E_RNA) where: Base-Base interactions energy: -325.132 where: short stacking energy: -145.750 Base-Backbone interact. energy: 2.610 local terms energy: -158.096920 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -469.815629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.815629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.891967 (E_RNA) where: Base-Base interactions energy: -327.677 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.038 local terms energy: -143.176732 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -445.915547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.915547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.482051 (E_RNA) where: Base-Base interactions energy: -307.473 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.070 local terms energy: -138.939228 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -431.799909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.799909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.874705 (E_RNA) where: Base-Base interactions energy: -304.117 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.552 local terms energy: -127.206472 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -401.432177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.432177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.674901 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -123.698 Base-Backbone interact. energy: 2.786 local terms energy: -118.379430 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -387.366833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.366833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.308436 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.143 local terms energy: -127.054197 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -380.624800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.506114 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -105.930 Base-Backbone interact. energy: -0.059 local terms energy: -113.210137 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -498.260480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.260480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.490033 (E_RNA) where: Base-Base interactions energy: -354.691 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.486 local terms energy: -143.313309 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -508.306165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630117 (E_RNA) where: Base-Base interactions energy: -358.251 where: short stacking energy: -154.285 Base-Backbone interact. energy: -1.132 local terms energy: -149.247303 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -495.163494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.163494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.507481 (E_RNA) where: Base-Base interactions energy: -338.308 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.008 local terms energy: -157.191810 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -465.078144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.078144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.806658 (E_RNA) where: Base-Base interactions energy: -317.232 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.152 local terms energy: -148.422444 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -461.054534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.054534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.133430 (E_RNA) where: Base-Base interactions energy: -317.322 where: short stacking energy: -143.400 Base-Backbone interact. energy: 0.266 local terms energy: -144.077262 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -464.244744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.244744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.396813 (E_RNA) where: Base-Base interactions energy: -321.270 where: short stacking energy: -143.424 Base-Backbone interact. energy: -0.271 local terms energy: -142.856044 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -454.922988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.922988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576632 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.294 local terms energy: -140.533702 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -402.534763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.534763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.851185 (E_RNA) where: Base-Base interactions energy: -262.951 where: short stacking energy: -112.688 Base-Backbone interact. energy: -1.616 local terms energy: -139.283775 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -362.623188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.623188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.283662 (E_RNA) where: Base-Base interactions energy: -250.221 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.185 local terms energy: -112.877818 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -367.573633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.573633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.433120 (E_RNA) where: Base-Base interactions energy: -252.708 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.611 local terms energy: -115.114111 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -510.150104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.150104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.246835 (E_RNA) where: Base-Base interactions energy: -345.652 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.334 local terms energy: -164.260246 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -506.758429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.758429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991686 (E_RNA) where: Base-Base interactions energy: -350.095 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.953 local terms energy: -155.943398 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -495.885971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.885971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.907233 (E_RNA) where: Base-Base interactions energy: -348.635 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.076 local terms energy: -147.196123 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -476.767492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.767492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.826533 (E_RNA) where: Base-Base interactions energy: -322.988 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.647 local terms energy: -153.191599 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -458.888673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.888673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.984827 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.144 local terms energy: -147.157367 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -457.556156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.556156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.069998 (E_RNA) where: Base-Base interactions energy: -320.191 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.539 local terms energy: -137.339589 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -463.920542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.122751 (E_RNA) where: Base-Base interactions energy: -333.825 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.488 local terms energy: -129.809732 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -399.426941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.426941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.942955 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -111.100 Base-Backbone interact. energy: -0.998 local terms energy: -130.924673 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -401.347198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.347198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.639531 (E_RNA) where: Base-Base interactions energy: -266.255 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.166 local terms energy: -135.218612 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -378.770609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.123069 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.235 local terms energy: -112.771289 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -515.222015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.570742 (E_RNA) where: Base-Base interactions energy: -355.724 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.189 local terms energy: -159.657350 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -498.604501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.604501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.893236 (E_RNA) where: Base-Base interactions energy: -334.980 where: short stacking energy: -144.781 Base-Backbone interact. energy: -0.534 local terms energy: -163.379232 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -497.077882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.077882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.191759 (E_RNA) where: Base-Base interactions energy: -345.021 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.659 local terms energy: -151.511045 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -490.468452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.468452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.796777 (E_RNA) where: Base-Base interactions energy: -338.793 where: short stacking energy: -151.411 Base-Backbone interact. energy: -1.642 local terms energy: -150.361815 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -462.532833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.532833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.657585 (E_RNA) where: Base-Base interactions energy: -314.761 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.764 local terms energy: -147.132850 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -440.683337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.683337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.890039 (E_RNA) where: Base-Base interactions energy: -309.033 where: short stacking energy: -125.616 Base-Backbone interact. energy: -0.122 local terms energy: -131.734354 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -429.565753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.565753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.991409 (E_RNA) where: Base-Base interactions energy: -303.695 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.592 local terms energy: -125.704676 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -412.468452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.468452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.777526 (E_RNA) where: Base-Base interactions energy: -285.894 where: short stacking energy: -124.060 Base-Backbone interact. energy: -0.312 local terms energy: -126.571685 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -377.743975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.743975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.172729 (E_RNA) where: Base-Base interactions energy: -261.726 where: short stacking energy: -103.547 Base-Backbone interact. energy: -0.393 local terms energy: -116.053872 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -398.230743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.230743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.409611 (E_RNA) where: Base-Base interactions energy: -290.970 where: short stacking energy: -122.470 Base-Backbone interact. energy: -0.177 local terms energy: -107.262942 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -507.141513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.141513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.653835 (E_RNA) where: Base-Base interactions energy: -351.131 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.195 local terms energy: -156.327884 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -485.443745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.443745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677873 (E_RNA) where: Base-Base interactions energy: -338.249 where: short stacking energy: -148.566 Base-Backbone interact. energy: -1.490 local terms energy: -145.938908 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -489.113819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.113819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389145 (E_RNA) where: Base-Base interactions energy: -342.828 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.660 local terms energy: -145.901292 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -476.364030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.364030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.511403 (E_RNA) where: Base-Base interactions energy: -325.385 where: short stacking energy: -138.151 Base-Backbone interact. energy: -1.767 local terms energy: -149.359418 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -442.903313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.903313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.203394 (E_RNA) where: Base-Base interactions energy: -298.617 where: short stacking energy: -128.923 Base-Backbone interact. energy: -0.827 local terms energy: -143.758609 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -440.862663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.862663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.037272 (E_RNA) where: Base-Base interactions energy: -306.223 where: short stacking energy: -134.606 Base-Backbone interact. energy: -0.068 local terms energy: -134.745914 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -447.784079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.784079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.420440 (E_RNA) where: Base-Base interactions energy: -313.882 where: short stacking energy: -137.288 Base-Backbone interact. energy: 0.158 local terms energy: -134.696051 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -410.002939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.002939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.374141 (E_RNA) where: Base-Base interactions energy: -286.159 where: short stacking energy: -114.653 Base-Backbone interact. energy: 0.680 local terms energy: -124.894928 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -363.363607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.363607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.158319 (E_RNA) where: Base-Base interactions energy: -256.389 where: short stacking energy: -100.077 Base-Backbone interact. energy: -0.248 local terms energy: -107.521444 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -397.429640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.429640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.784295 (E_RNA) where: Base-Base interactions energy: -276.068 where: short stacking energy: -127.484 Base-Backbone interact. energy: 0.701 local terms energy: -122.416962 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -506.110147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.110147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.198878 (E_RNA) where: Base-Base interactions energy: -352.216 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.384 local terms energy: -153.598532 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -492.367291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.367291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.516935 (E_RNA) where: Base-Base interactions energy: -344.841 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.522 local terms energy: -147.153821 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -483.475845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.475845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.800339 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.008 local terms energy: -138.124846 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -492.360775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.529363 (E_RNA) where: Base-Base interactions energy: -342.253 where: short stacking energy: -146.827 Base-Backbone interact. energy: -0.309 local terms energy: -149.967111 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -449.691852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.691852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.229491 (E_RNA) where: Base-Base interactions energy: -296.653 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.174 local terms energy: -153.402105 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -437.712866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.712866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.386270 (E_RNA) where: Base-Base interactions energy: -295.451 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.151 local terms energy: -142.784223 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -449.334798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.334798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.564894 (E_RNA) where: Base-Base interactions energy: -310.321 where: short stacking energy: -146.446 Base-Backbone interact. energy: 0.306 local terms energy: -139.549866 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -416.360421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.360421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.467699 (E_RNA) where: Base-Base interactions energy: -289.095 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.241 local terms energy: -127.132557 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -369.175876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.175876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.447728 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -102.288 Base-Backbone interact. energy: 0.834 local terms energy: -104.683099 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -370.234134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.234134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.383730 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -112.323 Base-Backbone interact. energy: 5.089 local terms energy: -108.803253 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -514.641783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.641783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.926572 (E_RNA) where: Base-Base interactions energy: -354.687 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.322 local terms energy: -159.918105 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -506.580225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.580225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802755 (E_RNA) where: Base-Base interactions energy: -345.957 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.665 local terms energy: -160.180464 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -466.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.663702 (E_RNA) where: Base-Base interactions energy: -320.772 where: short stacking energy: -133.820 Base-Backbone interact. energy: -0.021 local terms energy: -146.870334 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -464.230237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.343467 (E_RNA) where: Base-Base interactions energy: -318.204 where: short stacking energy: -145.345 Base-Backbone interact. energy: -0.647 local terms energy: -145.492007 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -427.427968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.427968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.068432 (E_RNA) where: Base-Base interactions energy: -284.349 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.154 local terms energy: -143.564931 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -461.053837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.053837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.626964 (E_RNA) where: Base-Base interactions energy: -320.422 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.036 local terms energy: -141.168482 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -423.841089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.841089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.108836 (E_RNA) where: Base-Base interactions energy: -287.489 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.638 local terms energy: -135.981795 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -409.788408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.788408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.309525 (E_RNA) where: Base-Base interactions energy: -275.800 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.450 local terms energy: -134.059304 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -364.330967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.330967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.451185 (E_RNA) where: Base-Base interactions energy: -248.364 where: short stacking energy: -108.741 Base-Backbone interact. energy: 0.019 local terms energy: -116.106275 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -391.662855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.662855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.957302 (E_RNA) where: Base-Base interactions energy: -279.577 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.378 local terms energy: -112.001545 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -9.394 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -512.594088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.594088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.840643 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.005 local terms energy: -162.361965 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -514.022903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.022903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.973526 (E_RNA) where: Base-Base interactions energy: -350.041 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.096 local terms energy: -164.836402 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -477.469069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.469069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190710 (E_RNA) where: Base-Base interactions energy: -318.477 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.772 local terms energy: -158.940839 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -444.112621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.112621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.202970 (E_RNA) where: Base-Base interactions energy: -308.283 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.490 local terms energy: -135.429849 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -472.084414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.084414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.460487 (E_RNA) where: Base-Base interactions energy: -323.410 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.870 local terms energy: -148.180965 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -453.646151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.646151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.990488 (E_RNA) where: Base-Base interactions energy: -302.776 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.124 local terms energy: -151.090865 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -424.029517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.029517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.540315 (E_RNA) where: Base-Base interactions energy: -286.852 where: short stacking energy: -125.081 Base-Backbone interact. energy: -1.474 local terms energy: -136.214891 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -429.203630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.203630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.391718 (E_RNA) where: Base-Base interactions energy: -287.988 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.807 local terms energy: -140.596086 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -390.416231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.765484 (E_RNA) where: Base-Base interactions energy: -264.896 where: short stacking energy: -101.670 Base-Backbone interact. energy: -1.386 local terms energy: -124.483653 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -359.270104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.270104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.393614 (E_RNA) where: Base-Base interactions energy: -241.008 where: short stacking energy: -89.508 Base-Backbone interact. energy: -0.266 local terms energy: -118.119293 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -496.053836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.053836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.113290 (E_RNA) where: Base-Base interactions energy: -341.319 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.955 local terms energy: -153.838711 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -512.729691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.729691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.172122 (E_RNA) where: Base-Base interactions energy: -345.454 where: short stacking energy: -144.112 Base-Backbone interact. energy: -1.261 local terms energy: -166.457060 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -488.651151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.651151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.933567 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -131.321 Base-Backbone interact. energy: -1.297 local terms energy: -151.096801 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -466.905772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.905772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.034819 (E_RNA) where: Base-Base interactions energy: -328.149 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.973 local terms energy: -137.912797 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -460.686242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.686242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.890486 (E_RNA) where: Base-Base interactions energy: -323.453 where: short stacking energy: -144.035 Base-Backbone interact. energy: -1.327 local terms energy: -136.110481 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -476.498273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.498273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.755602 (E_RNA) where: Base-Base interactions energy: -338.722 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.226 local terms energy: -137.807549 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -412.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.467585 (E_RNA) where: Base-Base interactions energy: -296.306 where: short stacking energy: -123.283 Base-Backbone interact. energy: -1.315 local terms energy: -115.846082 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -429.592926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.592926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.064122 (E_RNA) where: Base-Base interactions energy: -302.719 where: short stacking energy: -125.898 Base-Backbone interact. energy: -0.703 local terms energy: -126.642106 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -404.437403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.437403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.842585 (E_RNA) where: Base-Base interactions energy: -275.751 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.171 local terms energy: -128.919963 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -418.800069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.800069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.991209 (E_RNA) where: Base-Base interactions energy: -286.545 where: short stacking energy: -121.898 Base-Backbone interact. energy: 0.178 local terms energy: -132.624388 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -508.892454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.892454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.044882 (E_RNA) where: Base-Base interactions energy: -346.920 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.737 local terms energy: -161.388175 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -499.475467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.475467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.790330 (E_RNA) where: Base-Base interactions energy: -344.862 where: short stacking energy: -155.795 Base-Backbone interact. energy: -1.359 local terms energy: -153.569197 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -487.037769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.037769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371468 (E_RNA) where: Base-Base interactions energy: -341.931 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.279 local terms energy: -145.161696 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -472.731897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.843149 (E_RNA) where: Base-Base interactions energy: -324.833 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.261 local terms energy: -147.749478 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -458.636317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.636317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.777265 (E_RNA) where: Base-Base interactions energy: -323.514 where: short stacking energy: -135.563 Base-Backbone interact. energy: -1.413 local terms energy: -133.849882 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -455.181027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.181027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.272985 (E_RNA) where: Base-Base interactions energy: -312.455 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.979 local terms energy: -141.839641 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -414.000352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.000352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.684596 (E_RNA) where: Base-Base interactions energy: -285.947 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.292 local terms energy: -128.445381 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -405.858998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.858998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.644420 (E_RNA) where: Base-Base interactions energy: -293.147 where: short stacking energy: -121.719 Base-Backbone interact. energy: -0.587 local terms energy: -112.910820 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -432.418466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.418466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.984921 (E_RNA) where: Base-Base interactions energy: -310.734 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.249 local terms energy: -122.002030 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -423.323716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.323716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.638115 (E_RNA) where: Base-Base interactions energy: -297.771 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.042 local terms energy: -125.825696 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -512.209440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.209440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026855 (E_RNA) where: Base-Base interactions energy: -349.360 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.608 local terms energy: -163.058917 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -497.849862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.849862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.082436 (E_RNA) where: Base-Base interactions energy: -340.592 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.991 local terms energy: -156.499261 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -490.158021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.828223 (E_RNA) where: Base-Base interactions energy: -347.596 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.345 local terms energy: -142.887128 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -466.865223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.865223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.613005 (E_RNA) where: Base-Base interactions energy: -321.523 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.258 local terms energy: -145.831599 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -455.974910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.974910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.974910 (E_RNA) where: Base-Base interactions energy: -323.422 where: short stacking energy: -144.461 Base-Backbone interact. energy: -1.128 local terms energy: -131.425521 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -438.048454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.048454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.456597 (E_RNA) where: Base-Base interactions energy: -301.597 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.772 local terms energy: -136.088107 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -439.190290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.190290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.709033 (E_RNA) where: Base-Base interactions energy: -300.081 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.246 local terms energy: -139.381158 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -429.412193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.412193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.470194 (E_RNA) where: Base-Base interactions energy: -298.553 where: short stacking energy: -127.662 Base-Backbone interact. energy: -0.324 local terms energy: -130.592503 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -397.595863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.595863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.842148 (E_RNA) where: Base-Base interactions energy: -272.064 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.447 local terms energy: -125.330759 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -405.505091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.505091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.174889 (E_RNA) where: Base-Base interactions energy: -287.856 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.280 local terms energy: -118.038507 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -511.466036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.466036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.651912 (E_RNA) where: Base-Base interactions energy: -361.178 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.274 local terms energy: -150.199888 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -500.328152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.328152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.368992 (E_RNA) where: Base-Base interactions energy: -340.581 where: short stacking energy: -156.540 Base-Backbone interact. energy: -1.015 local terms energy: -158.773057 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -490.509302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.757710 (E_RNA) where: Base-Base interactions energy: -337.882 where: short stacking energy: -154.434 Base-Backbone interact. energy: 0.399 local terms energy: -153.274355 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -476.007513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.007513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.392246 (E_RNA) where: Base-Base interactions energy: -339.065 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.492 local terms energy: -136.834951 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -455.408651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.408651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.724789 (E_RNA) where: Base-Base interactions energy: -310.160 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.125 local terms energy: -145.439416 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -413.317997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.317997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.657521 (E_RNA) where: Base-Base interactions energy: -281.294 where: short stacking energy: -125.043 Base-Backbone interact. energy: 0.696 local terms energy: -133.058934 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -419.916790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.916790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.302929 (E_RNA) where: Base-Base interactions energy: -312.540 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.571 local terms energy: -107.192474 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -426.308892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.308892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.700670 (E_RNA) where: Base-Base interactions energy: -294.717 where: short stacking energy: -123.041 Base-Backbone interact. energy: -1.036 local terms energy: -130.947001 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -397.821908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.821908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.420493 (E_RNA) where: Base-Base interactions energy: -270.941 where: short stacking energy: -110.545 Base-Backbone interact. energy: -0.690 local terms energy: -127.789572 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -355.875671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.875671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.769382 (E_RNA) where: Base-Base interactions energy: -246.488 where: short stacking energy: -95.208 Base-Backbone interact. energy: 0.230 local terms energy: -110.512046 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -496.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.189142 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.924 local terms energy: -156.980409 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -513.606547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.606547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.971429 (E_RNA) where: Base-Base interactions energy: -358.316 where: short stacking energy: -149.636 Base-Backbone interact. energy: -2.215 local terms energy: -153.440133 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -477.413515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.086969 (E_RNA) where: Base-Base interactions energy: -332.212 where: short stacking energy: -148.167 Base-Backbone interact. energy: -1.128 local terms energy: -144.746962 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -469.223945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.639688 (E_RNA) where: Base-Base interactions energy: -313.160 where: short stacking energy: -132.740 Base-Backbone interact. energy: 0.864 local terms energy: -157.343240 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -474.195142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.195142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.462322 (E_RNA) where: Base-Base interactions energy: -331.302 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.170 local terms energy: -142.991005 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -446.372732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.372732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.730312 (E_RNA) where: Base-Base interactions energy: -315.399 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.627 local terms energy: -130.703960 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -402.648353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.648353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.065339 (E_RNA) where: Base-Base interactions energy: -274.508 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.695 local terms energy: -127.861539 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -430.687627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.687627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.986164 (E_RNA) where: Base-Base interactions energy: -298.973 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.082 local terms energy: -131.931304 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -372.813845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.813845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.775836 (E_RNA) where: Base-Base interactions energy: -254.913 where: short stacking energy: -99.404 Base-Backbone interact. energy: 2.365 local terms energy: -121.227960 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -364.029349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.029349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.235873 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.282 local terms energy: -125.267369 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -511.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.549373 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.911 local terms energy: -157.337666 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -495.024093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.024093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.068423 (E_RNA) where: Base-Base interactions energy: -345.020 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.095 local terms energy: -149.953582 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -489.907810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.907810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.133893 (E_RNA) where: Base-Base interactions energy: -348.509 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.115 local terms energy: -141.509146 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -493.178188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.804914 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -152.134 Base-Backbone interact. energy: -1.243 local terms energy: -156.028536 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -450.816654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.816654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.333731 (E_RNA) where: Base-Base interactions energy: -311.354 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.994 local terms energy: -138.985683 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -456.868019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.868019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.904399 (E_RNA) where: Base-Base interactions energy: -318.560 where: short stacking energy: -133.278 Base-Backbone interact. energy: 2.675 local terms energy: -141.019352 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -473.751742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.212463 (E_RNA) where: Base-Base interactions energy: -331.184 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.108 local terms energy: -142.920170 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -388.460640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.460640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.967917 (E_RNA) where: Base-Base interactions energy: -266.083 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.432 local terms energy: -122.453057 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -383.693955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.693955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.407723 (E_RNA) where: Base-Base interactions energy: -269.182 where: short stacking energy: -114.421 Base-Backbone interact. energy: 0.461 local terms energy: -115.687315 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -383.566795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.566795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.517551 (E_RNA) where: Base-Base interactions energy: -260.555 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.276 local terms energy: -123.685982 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -519.269252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.269252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.559656 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.889 local terms energy: -157.554035 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -500.642335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.642335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.126057 (E_RNA) where: Base-Base interactions energy: -349.196 where: short stacking energy: -159.598 Base-Backbone interact. energy: 3.069 local terms energy: -154.999192 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -485.868286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.868286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.032635 (E_RNA) where: Base-Base interactions energy: -345.691 where: short stacking energy: -143.973 Base-Backbone interact. energy: -0.077 local terms energy: -140.264530 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -489.065644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.065644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082271 (E_RNA) where: Base-Base interactions energy: -343.571 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.146 local terms energy: -145.365326 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -448.736822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.736822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.065979 (E_RNA) where: Base-Base interactions energy: -300.918 where: short stacking energy: -129.937 Base-Backbone interact. energy: -1.148 local terms energy: -146.999456 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -450.603281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.603281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.275018 (E_RNA) where: Base-Base interactions energy: -319.744 where: short stacking energy: -129.715 Base-Backbone interact. energy: 1.972 local terms energy: -133.503288 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -449.466994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.466994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.779977 (E_RNA) where: Base-Base interactions energy: -323.270 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.083 local terms energy: -126.426380 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -387.695587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.695587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.232630 (E_RNA) where: Base-Base interactions energy: -262.968 where: short stacking energy: -120.154 Base-Backbone interact. energy: 0.000 local terms energy: -125.264156 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -407.742025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.742025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.077529 (E_RNA) where: Base-Base interactions energy: -287.702 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.095 local terms energy: -120.279813 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -382.816199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.816199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.920715 (E_RNA) where: Base-Base interactions energy: -267.615 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.432 local terms energy: -114.872926 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -501.513869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.513869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.154510 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.042 local terms energy: -155.858711 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -507.305760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.305760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788158 (E_RNA) where: Base-Base interactions energy: -341.488 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.669 local terms energy: -165.630784 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -505.645672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.645672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.353393 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.397 local terms energy: -152.966320 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -464.049335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.049335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039553 (E_RNA) where: Base-Base interactions energy: -315.754 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.371 local terms energy: -148.913705 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.990 (S_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: 314 Temperature: 1.100000 Total energy: -456.061695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.061695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.342167 (E_RNA) where: Base-Base interactions energy: -312.225 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.588 local terms energy: -143.529049 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -449.689113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.689113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.816228 (E_RNA) where: Base-Base interactions energy: -302.356 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.335 local terms energy: -147.124799 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -454.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.267679 (E_RNA) where: Base-Base interactions energy: -315.410 where: short stacking energy: -138.520 Base-Backbone interact. energy: -1.473 local terms energy: -138.384452 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -376.105322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.105322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.176597 (E_RNA) where: Base-Base interactions energy: -254.441 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.607 local terms energy: -121.129134 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -395.971490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.971490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.101240 (E_RNA) where: Base-Base interactions energy: -266.928 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.692 local terms energy: -128.481830 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -392.073667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.073667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.492086 (E_RNA) where: Base-Base interactions energy: -289.072 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.271 local terms energy: -103.149358 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -492.341304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.341304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.693925 (E_RNA) where: Base-Base interactions energy: -337.035 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.411 local terms energy: -155.247879 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -504.028041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.028041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477721 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.163 local terms energy: -156.335710 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -484.112777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.112777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.350130 (E_RNA) where: Base-Base interactions energy: -335.194 where: short stacking energy: -143.451 Base-Backbone interact. energy: 0.557 local terms energy: -149.713592 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -469.669492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.669492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.893298 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.907 local terms energy: -137.126702 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -438.688583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.688583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.788022 (E_RNA) where: Base-Base interactions energy: -305.071 where: short stacking energy: -124.761 Base-Backbone interact. energy: 0.418 local terms energy: -134.134910 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -446.337222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.337222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.410438 (E_RNA) where: Base-Base interactions energy: -318.896 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.419 local terms energy: -127.094838 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -437.810281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.810281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.114587 (E_RNA) where: Base-Base interactions energy: -297.253 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.960 local terms energy: -139.901856 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -385.595969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.595969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.358131 (E_RNA) where: Base-Base interactions energy: -263.586 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.676 local terms energy: -122.096030 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -394.990935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.990935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.320178 (E_RNA) where: Base-Base interactions energy: -266.514 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.570 local terms energy: -128.235862 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -374.343701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.343701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.141728 (E_RNA) where: Base-Base interactions energy: -267.497 where: short stacking energy: -113.728 Base-Backbone interact. energy: 1.135 local terms energy: -108.779242 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -513.999598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.999598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039208 (E_RNA) where: Base-Base interactions energy: -351.541 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.669 local terms energy: -161.829127 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -489.804253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.804253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.932439 (E_RNA) where: Base-Base interactions energy: -332.246 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.096 local terms energy: -157.590672 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -477.570849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.256803 (E_RNA) where: Base-Base interactions energy: -338.744 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.163 local terms energy: -139.349626 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -469.000104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.000104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.318473 (E_RNA) where: Base-Base interactions energy: -330.884 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.040 local terms energy: -138.394309 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -466.526953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.526953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786983 (E_RNA) where: Base-Base interactions energy: -327.868 where: short stacking energy: -138.692 Base-Backbone interact. energy: -0.745 local terms energy: -138.173485 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -445.125767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.125767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.732241 (E_RNA) where: Base-Base interactions energy: -310.405 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.093 local terms energy: -135.233965 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -392.582918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.582918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.224528 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.147 local terms energy: -119.331049 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -412.099642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.099642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.217290 (E_RNA) where: Base-Base interactions energy: -292.234 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.287 local terms energy: -119.696538 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -382.370925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.370925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.012409 (E_RNA) where: Base-Base interactions energy: -259.881 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.210 local terms energy: -122.921636 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -398.896706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.896706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.832561 (E_RNA) where: Base-Base interactions energy: -273.436 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.622 local terms energy: -125.774715 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.936 (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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -505.513233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.513233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.594220 (E_RNA) where: Base-Base interactions energy: -342.555 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.001 local terms energy: -163.038266 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -477.021729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.021729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469227 (E_RNA) where: Base-Base interactions energy: -332.544 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.103 local terms energy: -144.822221 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -492.736047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.736047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736047 (E_RNA) where: Base-Base interactions energy: -334.737 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.900 local terms energy: -157.098358 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -486.097674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.097674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.354699 (E_RNA) where: Base-Base interactions energy: -340.743 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.235 local terms energy: -145.376938 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -482.257093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.648067 (E_RNA) where: Base-Base interactions energy: -335.704 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.843 local terms energy: -146.100720 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -404.636089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.636089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.759710 (E_RNA) where: Base-Base interactions energy: -273.383 where: short stacking energy: -114.994 Base-Backbone interact. energy: 0.089 local terms energy: -131.466235 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -446.883475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.883475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.072568 (E_RNA) where: Base-Base interactions energy: -314.679 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.583 local terms energy: -131.810950 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -390.346232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.346232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.364971 (E_RNA) where: Base-Base interactions energy: -264.812 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.297 local terms energy: -125.255947 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -398.679299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.360140 (E_RNA) where: Base-Base interactions energy: -288.121 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.319 local terms energy: -110.919975 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -30.701 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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -371.643882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.643882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.089321 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -102.375 Base-Backbone interact. energy: -0.600 local terms energy: -111.403644 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -504.816646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.816646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333070 (E_RNA) where: Base-Base interactions energy: -348.136 where: short stacking energy: -157.588 Base-Backbone interact. energy: -1.962 local terms energy: -155.235381 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -482.407425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.407425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470227 (E_RNA) where: Base-Base interactions energy: -336.269 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.431 local terms energy: -145.770351 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -487.728278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.728278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.802729 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -158.586 Base-Backbone interact. energy: 0.139 local terms energy: -138.293074 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -470.529226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.024762 (E_RNA) where: Base-Base interactions energy: -332.023 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.223 local terms energy: -138.778886 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -452.638261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.638261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.819390 (E_RNA) where: Base-Base interactions energy: -309.667 where: short stacking energy: -137.852 Base-Backbone interact. energy: 0.680 local terms energy: -143.832020 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -429.990044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.990044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.020415 (E_RNA) where: Base-Base interactions energy: -308.849 where: short stacking energy: -141.090 Base-Backbone interact. energy: -0.825 local terms energy: -120.346348 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -447.539960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.539960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.745506 (E_RNA) where: Base-Base interactions energy: -319.129 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.701 local terms energy: -127.914855 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -391.905559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.905559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.295042 (E_RNA) where: Base-Base interactions energy: -269.995 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.476 local terms energy: -121.824172 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -386.369826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.369826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.710871 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -114.200 Base-Backbone interact. energy: 0.482 local terms energy: -119.172655 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -396.225834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.225834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.441363 (E_RNA) where: Base-Base interactions energy: -271.092 where: short stacking energy: -110.304 Base-Backbone interact. energy: -0.229 local terms energy: -125.120935 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -509.007258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.007258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.445084 (E_RNA) where: Base-Base interactions energy: -349.250 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.350 local terms energy: -159.844788 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -490.714899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.714899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.007700 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -149.855 Base-Backbone interact. energy: 0.600 local terms energy: -138.714522 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -491.994754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.994754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.415514 (E_RNA) where: Base-Base interactions energy: -343.375 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.614 local terms energy: -148.425847 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -480.865326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.865326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.128225 (E_RNA) where: Base-Base interactions energy: -329.488 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.277 local terms energy: -151.362863 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -451.305621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.305621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473536 (E_RNA) where: Base-Base interactions energy: -313.491 where: short stacking energy: -146.585 Base-Backbone interact. energy: 3.607 local terms energy: -141.590323 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -425.843407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.843407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.336516 (E_RNA) where: Base-Base interactions energy: -295.507 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.709 local terms energy: -130.120150 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -422.552542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.552542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.727049 (E_RNA) where: Base-Base interactions energy: -300.039 where: short stacking energy: -123.623 Base-Backbone interact. energy: -0.143 local terms energy: -122.545148 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -403.204707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.204707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.655845 (E_RNA) where: Base-Base interactions energy: -279.538 where: short stacking energy: -126.327 Base-Backbone interact. energy: -1.377 local terms energy: -122.740895 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -375.322527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.322527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.657386 (E_RNA) where: Base-Base interactions energy: -258.937 where: short stacking energy: -106.741 Base-Backbone interact. energy: 2.143 local terms energy: -118.864019 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -388.511976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.511976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.698062 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.566 local terms energy: -115.674360 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -502.647860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.647860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.840356 (E_RNA) where: Base-Base interactions energy: -354.033 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.359 local terms energy: -148.447954 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -523.449442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.449442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857330 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.168 local terms energy: -162.428865 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -468.614265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.614265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077047 (E_RNA) where: Base-Base interactions energy: -327.193 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.700 local terms energy: -141.183786 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -472.955765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.955765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.144779 (E_RNA) where: Base-Base interactions energy: -332.627 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.034 local terms energy: -140.483825 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -468.646821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.646821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.672682 (E_RNA) where: Base-Base interactions energy: -327.352 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.186 local terms energy: -141.134312 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -439.880296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.880296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235764 (E_RNA) where: Base-Base interactions energy: -304.839 where: short stacking energy: -136.250 Base-Backbone interact. energy: -1.453 local terms energy: -133.943837 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -437.334485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.334485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.119732 (E_RNA) where: Base-Base interactions energy: -301.780 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.222 local terms energy: -136.118369 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -392.973247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.298376 (E_RNA) where: Base-Base interactions energy: -271.940 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.373 local terms energy: -120.985384 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -374.004219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.004219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.727929 (E_RNA) where: Base-Base interactions energy: -256.124 where: short stacking energy: -98.369 Base-Backbone interact. energy: -1.018 local terms energy: -117.585779 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -397.826800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.826800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.497075 (E_RNA) where: Base-Base interactions energy: -292.378 where: short stacking energy: -109.045 Base-Backbone interact. energy: 2.253 local terms energy: -108.371593 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -501.559381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.559381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727114 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.933 local terms energy: -155.331361 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -501.904457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.904457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.380980 (E_RNA) where: Base-Base interactions energy: -337.447 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.431 local terms energy: -164.502772 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -480.149956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.149956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.579179 (E_RNA) where: Base-Base interactions energy: -335.585 where: short stacking energy: -146.053 Base-Backbone interact. energy: 1.646 local terms energy: -146.640022 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -470.160301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.160301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.223658 (E_RNA) where: Base-Base interactions energy: -330.598 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.572 local terms energy: -139.053406 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -461.519648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.519648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.723148 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.006 local terms energy: -148.001526 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -415.055431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.055431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.464892 (E_RNA) where: Base-Base interactions energy: -290.913 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.777 local terms energy: -123.775191 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -400.954402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.954402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.604320 (E_RNA) where: Base-Base interactions energy: -266.787 where: short stacking energy: -116.241 Base-Backbone interact. energy: -0.133 local terms energy: -134.684739 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -382.246847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.246847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.490946 (E_RNA) where: Base-Base interactions energy: -258.659 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.483 local terms energy: -123.349378 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -379.023943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.023943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.369661 (E_RNA) where: Base-Base interactions energy: -256.771 where: short stacking energy: -112.589 Base-Backbone interact. energy: -0.212 local terms energy: -122.385963 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -419.711834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.711834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.441400 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -120.187 Base-Backbone interact. energy: -1.252 local terms energy: -115.633846 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -509.367224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.367224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.673790 (E_RNA) where: Base-Base interactions energy: -346.406 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.013 local terms energy: -163.255224 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -514.883054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.883054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.936352 (E_RNA) where: Base-Base interactions energy: -360.351 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.019 local terms energy: -154.566133 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -475.905470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.905470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.030685 (E_RNA) where: Base-Base interactions energy: -335.337 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.012 local terms energy: -140.681764 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -468.514604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.514604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.705338 (E_RNA) where: Base-Base interactions energy: -318.788 where: short stacking energy: -139.259 Base-Backbone interact. energy: -2.085 local terms energy: -147.831945 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -472.562318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.562318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.814075 (E_RNA) where: Base-Base interactions energy: -327.659 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.044 local terms energy: -145.111725 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -413.871665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.871665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.373009 (E_RNA) where: Base-Base interactions energy: -280.670 where: short stacking energy: -126.615 Base-Backbone interact. energy: -1.101 local terms energy: -132.601779 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -387.561338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.561338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.492465 (E_RNA) where: Base-Base interactions energy: -265.172 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.346 local terms energy: -122.974887 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -407.813854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.813854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946350 (E_RNA) where: Base-Base interactions energy: -285.982 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.973 local terms energy: -120.990759 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -385.048100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.048100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.531475 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -114.538 Base-Backbone interact. energy: 0.304 local terms energy: -117.225974 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -377.993969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.993969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.614701 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.490 local terms energy: -111.786528 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -513.015566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.015566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888048 (E_RNA) where: Base-Base interactions energy: -349.703 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.016 local terms energy: -164.168359 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -45.671 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: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -501.216319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.966511 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -153.334 Base-Backbone interact. energy: 0.268 local terms energy: -146.281497 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.750 (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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -471.029945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.029945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.269035 (E_RNA) where: Base-Base interactions energy: -332.454 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.288 local terms energy: -138.526789 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -460.930519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.422945 (E_RNA) where: Base-Base interactions energy: -321.194 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.162 local terms energy: -140.067100 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -450.442725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.442725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.553404 (E_RNA) where: Base-Base interactions energy: -321.693 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.111 local terms energy: -128.749594 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -416.978366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.978366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.550027 (E_RNA) where: Base-Base interactions energy: -301.532 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.939 local terms energy: -115.079110 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -35.129 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -422.016311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.016311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795293 (E_RNA) where: Base-Base interactions energy: -291.188 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.242 local terms energy: -131.366169 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -380.388868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.388868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.821392 (E_RNA) where: Base-Base interactions energy: -261.678 where: short stacking energy: -106.968 Base-Backbone interact. energy: 0.414 local terms energy: -119.557735 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -392.140114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.140114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.543922 (E_RNA) where: Base-Base interactions energy: -282.004 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.816 local terms energy: -109.724323 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -367.812466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.812466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.121440 (E_RNA) where: Base-Base interactions energy: -262.151 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.227 local terms energy: -105.743277 where: bonds (distance) C4'-P energy: -9.247 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -510.193552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.193552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559547 (E_RNA) where: Base-Base interactions energy: -345.292 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.010 local terms energy: -165.257268 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -510.661464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.661464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108652 (E_RNA) where: Base-Base interactions energy: -358.452 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.403 local terms energy: -152.253874 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -488.642361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.642361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396134 (E_RNA) where: Base-Base interactions energy: -333.900 where: short stacking energy: -142.887 Base-Backbone interact. energy: 0.217 local terms energy: -155.713794 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -454.127671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.127671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.638481 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.623 local terms energy: -143.177526 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -453.357747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.357747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.772859 (E_RNA) where: Base-Base interactions energy: -309.801 where: short stacking energy: -124.055 Base-Backbone interact. energy: -0.364 local terms energy: -143.607869 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -420.322773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.322773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.371493 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -127.456 Base-Backbone interact. energy: -0.142 local terms energy: -125.394826 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -428.381652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.070687 (E_RNA) where: Base-Base interactions energy: -288.528 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.128 local terms energy: -140.415087 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -372.058093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.058093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.334101 (E_RNA) where: Base-Base interactions energy: -255.849 where: short stacking energy: -108.885 Base-Backbone interact. energy: -1.339 local terms energy: -115.145972 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -363.112238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.112238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.539231 (E_RNA) where: Base-Base interactions energy: -250.108 where: short stacking energy: -101.822 Base-Backbone interact. energy: -0.311 local terms energy: -113.120487 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -366.462399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.645615 (E_RNA) where: Base-Base interactions energy: -265.974 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.172 local terms energy: -100.499576 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -512.647018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.647018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.899898 (E_RNA) where: Base-Base interactions energy: -352.241 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.012 local terms energy: -160.646624 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -505.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.934840 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -148.277 Base-Backbone interact. energy: -1.023 local terms energy: -146.940743 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -490.562892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.562892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.706590 (E_RNA) where: Base-Base interactions energy: -351.530 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.048 local terms energy: -139.127718 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -457.918817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.918817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.225368 (E_RNA) where: Base-Base interactions energy: -319.002 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.644 local terms energy: -138.578832 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -456.789385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.789385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.140147 (E_RNA) where: Base-Base interactions energy: -315.499 where: short stacking energy: -131.936 Base-Backbone interact. energy: -1.044 local terms energy: -140.597287 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -443.757102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.757102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.052224 (E_RNA) where: Base-Base interactions energy: -319.716 where: short stacking energy: -135.366 Base-Backbone interact. energy: -0.244 local terms energy: -124.092237 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -407.016727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.016727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.264956 (E_RNA) where: Base-Base interactions energy: -288.940 where: short stacking energy: -117.704 Base-Backbone interact. energy: -0.206 local terms energy: -118.118945 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -404.130880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.130880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.162164 (E_RNA) where: Base-Base interactions energy: -270.473 where: short stacking energy: -110.652 Base-Backbone interact. energy: -1.242 local terms energy: -132.447434 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -380.121524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.121524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.663704 (E_RNA) where: Base-Base interactions energy: -263.170 where: short stacking energy: -111.507 Base-Backbone interact. energy: 1.397 local terms energy: -118.890572 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -379.474169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.738375 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.700 local terms energy: -114.829380 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -516.523415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.523415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.846473 (E_RNA) where: Base-Base interactions energy: -347.350 where: short stacking energy: -154.926 Base-Backbone interact. energy: 0.072 local terms energy: -169.567984 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -502.446622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.888285 (E_RNA) where: Base-Base interactions energy: -348.767 where: short stacking energy: -155.546 Base-Backbone interact. energy: 1.074 local terms energy: -155.195447 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -496.895851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.895851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.056291 (E_RNA) where: Base-Base interactions energy: -352.973 where: short stacking energy: -152.884 Base-Backbone interact. energy: 3.236 local terms energy: -147.319194 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -469.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269062 (E_RNA) where: Base-Base interactions energy: -326.983 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.571 local terms energy: -142.714989 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -467.854489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.717323 (E_RNA) where: Base-Base interactions energy: -331.576 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.187 local terms energy: -136.954667 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -453.767194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.767194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.876524 (E_RNA) where: Base-Base interactions energy: -312.954 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.404 local terms energy: -140.518912 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -431.793078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.793078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.017852 (E_RNA) where: Base-Base interactions energy: -312.881 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.145 local terms energy: -118.991169 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -392.118648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.118648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.188959 (E_RNA) where: Base-Base interactions energy: -265.231 where: short stacking energy: -105.228 Base-Backbone interact. energy: -1.335 local terms energy: -125.623488 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -395.406808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.406808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.751258 (E_RNA) where: Base-Base interactions energy: -270.447 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.536 local terms energy: -124.767761 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -369.937664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.937664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.541375 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.706 local terms energy: -107.516602 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -514.333800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.428921 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -156.129 Base-Backbone interact. energy: -2.313 local terms energy: -151.908095 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -505.662395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.662395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.670378 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.085 local terms energy: -158.207856 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -497.210427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.210427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.618852 (E_RNA) where: Base-Base interactions energy: -346.306 where: short stacking energy: -154.410 Base-Backbone interact. energy: 0.205 local terms energy: -151.517888 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -456.747898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.747898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009955 (E_RNA) where: Base-Base interactions energy: -323.681 where: short stacking energy: -136.101 Base-Backbone interact. energy: -0.352 local terms energy: -132.977303 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -459.206038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.206038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.903590 (E_RNA) where: Base-Base interactions energy: -322.719 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.215 local terms energy: -136.969442 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -432.168748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.168748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.925646 (E_RNA) where: Base-Base interactions energy: -310.105 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.092 local terms energy: -122.728355 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -401.566205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.566205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.227179 (E_RNA) where: Base-Base interactions energy: -275.186 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.173 local terms energy: -126.868690 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -419.068388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.068388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.232604 (E_RNA) where: Base-Base interactions energy: -285.523 where: short stacking energy: -125.687 Base-Backbone interact. energy: -0.302 local terms energy: -133.407759 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -377.302870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.302870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.502113 (E_RNA) where: Base-Base interactions energy: -260.857 where: short stacking energy: -103.759 Base-Backbone interact. energy: -0.350 local terms energy: -116.295091 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -353.941863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.941863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.528913 (E_RNA) where: Base-Base interactions energy: -238.554 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.454 local terms energy: -115.521372 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -503.048488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.048488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.333308 (E_RNA) where: Base-Base interactions energy: -343.057 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.011 local terms energy: -160.265309 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -511.056235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.056235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.376595 (E_RNA) where: Base-Base interactions energy: -356.299 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.852 local terms energy: -154.226100 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -475.793405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.793405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.946641 (E_RNA) where: Base-Base interactions energy: -320.445 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.007 local terms energy: -155.494224 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -488.704182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.704182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.986754 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.738 local terms energy: -143.718625 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -454.270347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.270347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.498120 (E_RNA) where: Base-Base interactions energy: -322.044 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.221 local terms energy: -133.233242 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -431.032532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.032532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.463831 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.583 local terms energy: -138.170086 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -409.261400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.261400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.190957 (E_RNA) where: Base-Base interactions energy: -278.694 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.783 local terms energy: -130.713794 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -378.719222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.719222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.186839 (E_RNA) where: Base-Base interactions energy: -271.348 where: short stacking energy: -105.677 Base-Backbone interact. energy: -0.525 local terms energy: -107.313549 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -24.060 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -379.221172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.221172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.377594 (E_RNA) where: Base-Base interactions energy: -256.402 where: short stacking energy: -100.958 Base-Backbone interact. energy: -1.040 local terms energy: -121.934920 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -373.108374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.500802 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -104.289 Base-Backbone interact. energy: 1.222 local terms energy: -124.050289 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -512.035291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.035291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.704446 (E_RNA) where: Base-Base interactions energy: -349.766 where: short stacking energy: -156.266 Base-Backbone interact. energy: -1.226 local terms energy: -161.712252 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -483.140860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.140860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.445411 (E_RNA) where: Base-Base interactions energy: -326.258 where: short stacking energy: -141.550 Base-Backbone interact. energy: -1.587 local terms energy: -155.600462 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -485.965657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.965657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.645158 (E_RNA) where: Base-Base interactions energy: -327.898 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.312 local terms energy: -158.435400 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -478.077516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.077516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.254197 (E_RNA) where: Base-Base interactions energy: -334.897 where: short stacking energy: -134.508 Base-Backbone interact. energy: -0.086 local terms energy: -143.271546 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -451.900060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.900060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.584921 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.558 local terms energy: -137.792056 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -410.387388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.387388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.497488 (E_RNA) where: Base-Base interactions energy: -290.599 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.049 local terms energy: -119.849288 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -413.301536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.301536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.643695 (E_RNA) where: Base-Base interactions energy: -278.028 where: short stacking energy: -121.690 Base-Backbone interact. energy: 0.365 local terms energy: -135.981080 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -407.490801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.490801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.002563 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.263 local terms energy: -121.808295 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -368.858139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.858139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.106652 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -98.461 Base-Backbone interact. energy: -1.225 local terms energy: -128.416294 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -348.751304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.751304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.868589 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -94.076 Base-Backbone interact. energy: -0.911 local terms energy: -107.845225 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -484.624719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.592134 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.198 local terms energy: -157.008567 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -489.773593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.773593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.501695 (E_RNA) where: Base-Base interactions energy: -333.405 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.007 local terms energy: -157.089860 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -493.998931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.998931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.503256 (E_RNA) where: Base-Base interactions energy: -335.064 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.999 local terms energy: -158.440648 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -462.191119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.191119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.267034 (E_RNA) where: Base-Base interactions energy: -323.352 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.290 local terms energy: -138.625031 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -457.441399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.441399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.696286 (E_RNA) where: Base-Base interactions energy: -312.341 where: short stacking energy: -130.243 Base-Backbone interact. energy: -0.131 local terms energy: -145.223570 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -425.486547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.486547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.885891 (E_RNA) where: Base-Base interactions energy: -300.686 where: short stacking energy: -131.201 Base-Backbone interact. energy: -0.315 local terms energy: -124.884761 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -34.293 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -410.906411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.906411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.016271 (E_RNA) where: Base-Base interactions energy: -280.562 where: short stacking energy: -105.595 Base-Backbone interact. energy: -0.646 local terms energy: -129.808571 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -392.267245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.267245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.706514 (E_RNA) where: Base-Base interactions energy: -272.900 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.751 local terms energy: -119.055968 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -362.987139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.987139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.872881 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -109.262 Base-Backbone interact. energy: 0.072 local terms energy: -109.972541 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -27.373 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -375.526778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.526778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.651927 (E_RNA) where: Base-Base interactions energy: -256.829 where: short stacking energy: -120.575 Base-Backbone interact. energy: 0.955 local terms energy: -120.778030 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -480.483483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.483483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.837369 (E_RNA) where: Base-Base interactions energy: -325.834 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.799 local terms energy: -154.203598 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -489.847199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.847199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321744 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.636 local terms energy: -157.998808 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -494.470301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.470301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.528201 (E_RNA) where: Base-Base interactions energy: -342.381 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.358 local terms energy: -151.790095 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -480.481374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.481374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614264 (E_RNA) where: Base-Base interactions energy: -346.150 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.062 local terms energy: -134.401819 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -446.137643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.170195 (E_RNA) where: Base-Base interactions energy: -320.816 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.184 local terms energy: -126.170425 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -432.878004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.878004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.955308 (E_RNA) where: Base-Base interactions energy: -291.808 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.782 local terms energy: -140.364737 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -402.294374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.294374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.799863 (E_RNA) where: Base-Base interactions energy: -275.428 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.404 local terms energy: -126.967665 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -370.460805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.460805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.518440 (E_RNA) where: Base-Base interactions energy: -250.418 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.534 local terms energy: -119.566126 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -386.513172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.513172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.744266 (E_RNA) where: Base-Base interactions energy: -264.690 where: short stacking energy: -102.222 Base-Backbone interact. energy: 1.391 local terms energy: -123.445471 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -377.265158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.265158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.468548 (E_RNA) where: Base-Base interactions energy: -260.248 where: short stacking energy: -102.816 Base-Backbone interact. energy: -0.060 local terms energy: -117.160710 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -507.571016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.571016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.625024 (E_RNA) where: Base-Base interactions energy: -351.452 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.740 local terms energy: -155.433185 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -469.399615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.399615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.694423 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.648 local terms energy: -143.193000 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -489.372091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.609333 (E_RNA) where: Base-Base interactions energy: -345.606 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.328 local terms energy: -143.674877 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -484.266508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.340035 (E_RNA) where: Base-Base interactions energy: -340.088 where: short stacking energy: -150.613 Base-Backbone interact. energy: -1.015 local terms energy: -143.237804 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -440.320635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.320635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963701 (E_RNA) where: Base-Base interactions energy: -306.859 where: short stacking energy: -134.634 Base-Backbone interact. energy: -1.220 local terms energy: -132.885626 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -433.965860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.965860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.131298 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -128.104 Base-Backbone interact. energy: -2.075 local terms energy: -131.847030 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -391.856182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.856182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.560137 (E_RNA) where: Base-Base interactions energy: -281.684 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.092 local terms energy: -110.783707 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -22.030 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -417.070910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.070910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.667664 (E_RNA) where: Base-Base interactions energy: -291.467 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.338 local terms energy: -125.862471 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -377.445281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.445281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.752304 (E_RNA) where: Base-Base interactions energy: -273.546 where: short stacking energy: -106.772 Base-Backbone interact. energy: 0.321 local terms energy: -104.527429 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -370.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.243012 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -92.892 Base-Backbone interact. energy: 0.011 local terms energy: -125.196590 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -509.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.074811 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -156.892 Base-Backbone interact. energy: -1.531 local terms energy: -147.906172 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -484.769557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.769557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.859532 (E_RNA) where: Base-Base interactions energy: -325.644 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.643 local terms energy: -158.572226 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -482.489346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.489346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.787044 (E_RNA) where: Base-Base interactions energy: -333.463 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.018 local terms energy: -149.305739 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -470.749733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.749733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.145573 (E_RNA) where: Base-Base interactions energy: -321.660 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.584 local terms energy: -148.901554 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -411.131287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.131287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.276751 (E_RNA) where: Base-Base interactions energy: -285.521 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.700 local terms energy: -125.055457 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -399.664343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.664343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.398961 (E_RNA) where: Base-Base interactions energy: -272.192 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.892 local terms energy: -127.314852 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -428.439889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.439889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.737898 (E_RNA) where: Base-Base interactions energy: -297.087 where: short stacking energy: -145.590 Base-Backbone interact. energy: 0.366 local terms energy: -132.016638 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -371.269215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.269215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.372696 (E_RNA) where: Base-Base interactions energy: -259.095 where: short stacking energy: -106.148 Base-Backbone interact. energy: -1.074 local terms energy: -112.203094 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -26.484 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: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -404.377739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.377739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.201033 (E_RNA) where: Base-Base interactions energy: -289.082 where: short stacking energy: -119.014 Base-Backbone interact. energy: 0.718 local terms energy: -116.836781 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -374.962200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.962200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.325377 (E_RNA) where: Base-Base interactions energy: -272.192 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.484 local terms energy: -102.649684 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -520.813443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195180 (E_RNA) where: Base-Base interactions energy: -366.937 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.707 local terms energy: -153.551681 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -494.881177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.132108 (E_RNA) where: Base-Base interactions energy: -345.064 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.152 local terms energy: -149.916370 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -489.087036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.087036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926751 (E_RNA) where: Base-Base interactions energy: -342.432 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.900 local terms energy: -146.594587 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -476.110569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.110569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.371247 (E_RNA) where: Base-Base interactions energy: -324.027 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.095 local terms energy: -152.248875 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -447.349459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.349459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.440935 (E_RNA) where: Base-Base interactions energy: -299.270 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.671 local terms energy: -147.499545 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -408.935079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.935079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.013311 (E_RNA) where: Base-Base interactions energy: -276.555 where: short stacking energy: -115.221 Base-Backbone interact. energy: -0.007 local terms energy: -132.451388 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -391.800288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.800288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.445168 (E_RNA) where: Base-Base interactions energy: -271.091 where: short stacking energy: -119.384 Base-Backbone interact. energy: 0.014 local terms energy: -121.368557 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -422.577250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.577250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.710843 (E_RNA) where: Base-Base interactions energy: -301.222 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.584 local terms energy: -120.904967 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -374.297047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.382196 (E_RNA) where: Base-Base interactions energy: -255.624 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.398 local terms energy: -118.360390 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -389.557981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.639593 (E_RNA) where: Base-Base interactions energy: -265.749 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.382 local terms energy: -123.508720 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -519.763299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.763299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.917995 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.846 local terms energy: -160.261145 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -503.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.478367 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -155.259 Base-Backbone interact. energy: 0.419 local terms energy: -143.821553 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -485.520102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.520102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.726220 (E_RNA) where: Base-Base interactions energy: -334.477 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.568 local terms energy: -150.681096 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -471.160395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.160395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.499105 (E_RNA) where: Base-Base interactions energy: -322.399 where: short stacking energy: -145.722 Base-Backbone interact. energy: 0.744 local terms energy: -149.844574 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -454.910809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.910809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.163436 (E_RNA) where: Base-Base interactions energy: -307.445 where: short stacking energy: -122.414 Base-Backbone interact. energy: -1.886 local terms energy: -145.832564 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -435.054258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.054258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.252614 (E_RNA) where: Base-Base interactions energy: -301.142 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.870 local terms energy: -133.240134 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -386.292664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.292664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.796059 (E_RNA) where: Base-Base interactions energy: -266.291 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.238 local terms energy: -120.267465 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -426.976157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.976157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.564933 (E_RNA) where: Base-Base interactions energy: -300.131 where: short stacking energy: -119.187 Base-Backbone interact. energy: 2.319 local terms energy: -129.753215 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -387.447261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.447261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.703107 (E_RNA) where: Base-Base interactions energy: -258.866 where: short stacking energy: -105.169 Base-Backbone interact. energy: 2.757 local terms energy: -132.593758 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -31.448 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -385.796473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.796473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.557729 (E_RNA) where: Base-Base interactions energy: -282.735 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.262 local terms energy: -103.560875 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -508.569545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.569545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940197 (E_RNA) where: Base-Base interactions energy: -351.658 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.422 local terms energy: -156.860315 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -494.502199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.502199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.708955 (E_RNA) where: Base-Base interactions energy: -341.893 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.533 local terms energy: -152.282613 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -492.252957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.252957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.695527 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -158.033 Base-Backbone interact. energy: 0.813 local terms energy: -158.822830 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -489.932538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.932538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.382901 (E_RNA) where: Base-Base interactions energy: -334.753 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.590 local terms energy: -155.039269 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -449.847595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.847595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.099329 (E_RNA) where: Base-Base interactions energy: -308.084 where: short stacking energy: -135.116 Base-Backbone interact. energy: 0.487 local terms energy: -142.501763 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -450.483948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.483948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.769629 (E_RNA) where: Base-Base interactions energy: -309.251 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.161 local terms energy: -141.357105 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -439.152099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.152099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.674191 (E_RNA) where: Base-Base interactions energy: -297.606 where: short stacking energy: -133.433 Base-Backbone interact. energy: -1.060 local terms energy: -141.007641 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -385.275261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.275261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.419431 (E_RNA) where: Base-Base interactions energy: -264.920 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.092 local terms energy: -120.407458 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -383.035467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.035467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.465740 (E_RNA) where: Base-Base interactions energy: -264.843 where: short stacking energy: -100.688 Base-Backbone interact. energy: -0.439 local terms energy: -118.183027 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -360.248202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.248202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.826857 (E_RNA) where: Base-Base interactions energy: -264.840 where: short stacking energy: -112.868 Base-Backbone interact. energy: -0.682 local terms energy: -95.305209 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -508.504097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.504097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.618708 (E_RNA) where: Base-Base interactions energy: -353.496 where: short stacking energy: -164.565 Base-Backbone interact. energy: 0.018 local terms energy: -155.140521 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -496.925898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.925898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.194622 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.208 local terms energy: -154.381364 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -472.485566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.485566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.732869 (E_RNA) where: Base-Base interactions energy: -334.333 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.839 local terms energy: -137.560852 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -481.820528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.820528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.390946 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.125 local terms energy: -156.213256 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -444.198623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.198623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.833421 (E_RNA) where: Base-Base interactions energy: -305.977 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.670 local terms energy: -138.187069 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -430.951315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.951315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.281831 (E_RNA) where: Base-Base interactions energy: -293.647 where: short stacking energy: -127.106 Base-Backbone interact. energy: -1.386 local terms energy: -136.248598 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -440.504249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.504249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.663646 (E_RNA) where: Base-Base interactions energy: -308.937 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.446 local terms energy: -131.281340 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -379.380477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.380477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.845520 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -111.366 Base-Backbone interact. energy: -1.102 local terms energy: -121.018502 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -370.009648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.009648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.166513 (E_RNA) where: Base-Base interactions energy: -248.406 where: short stacking energy: -97.198 Base-Backbone interact. energy: 0.182 local terms energy: -121.942551 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -346.977247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.977247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.330565 (E_RNA) where: Base-Base interactions energy: -252.195 where: short stacking energy: -104.271 Base-Backbone interact. energy: 1.408 local terms energy: -96.543472 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -509.088204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.458529 (E_RNA) where: Base-Base interactions energy: -353.802 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.166 local terms energy: -155.490026 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -484.368317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.368317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.717350 (E_RNA) where: Base-Base interactions energy: -337.392 where: short stacking energy: -140.118 Base-Backbone interact. energy: -1.326 local terms energy: -145.999924 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -486.394349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.394349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510860 (E_RNA) where: Base-Base interactions energy: -343.639 where: short stacking energy: -143.822 Base-Backbone interact. energy: -1.668 local terms energy: -141.203741 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -453.744722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.744722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.368845 (E_RNA) where: Base-Base interactions energy: -313.764 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.656 local terms energy: -139.948851 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -465.530108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.530108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.805267 (E_RNA) where: Base-Base interactions energy: -315.213 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.048 local terms energy: -150.544092 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -442.499672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.499672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.649000 (E_RNA) where: Base-Base interactions energy: -306.109 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.312 local terms energy: -136.228668 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -412.933034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.933034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.887116 (E_RNA) where: Base-Base interactions energy: -283.373 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.076 local terms energy: -130.438202 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -430.106562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.106562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.182997 (E_RNA) where: Base-Base interactions energy: -302.277 where: short stacking energy: -137.148 Base-Backbone interact. energy: 0.570 local terms energy: -128.475268 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -374.639478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.639478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.868286 (E_RNA) where: Base-Base interactions energy: -250.323 where: short stacking energy: -110.324 Base-Backbone interact. energy: 0.038 local terms energy: -124.583063 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -363.140354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.140354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.656860 (E_RNA) where: Base-Base interactions energy: -245.192 where: short stacking energy: -103.778 Base-Backbone interact. energy: -0.052 local terms energy: -118.412661 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -509.848923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.848923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.859354 (E_RNA) where: Base-Base interactions energy: -346.505 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.386 local terms energy: -162.969148 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -495.162507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.162507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.375976 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.474 local terms energy: -147.550650 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -465.913054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.913054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.422094 (E_RNA) where: Base-Base interactions energy: -315.803 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.182 local terms energy: -150.437077 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -482.753646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.753646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.037803 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -148.378 Base-Backbone interact. energy: 1.059 local terms energy: -149.900009 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -459.379736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.000319 (E_RNA) where: Base-Base interactions energy: -322.628 where: short stacking energy: -132.233 Base-Backbone interact. energy: -0.161 local terms energy: -137.211283 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -431.514782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.624079 (E_RNA) where: Base-Base interactions energy: -303.178 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.408 local terms energy: -128.037742 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -431.630697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.630697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.908291 (E_RNA) where: Base-Base interactions energy: -304.364 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.011 local terms energy: -127.533296 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -410.763032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.763032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.558075 (E_RNA) where: Base-Base interactions energy: -287.160 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.188 local terms energy: -124.210084 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -378.567466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.567466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.152500 (E_RNA) where: Base-Base interactions energy: -258.856 where: short stacking energy: -103.868 Base-Backbone interact. energy: 1.005 local terms energy: -121.301071 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -352.402488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.402488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.866259 (E_RNA) where: Base-Base interactions energy: -237.392 where: short stacking energy: -98.606 Base-Backbone interact. energy: 0.308 local terms energy: -115.782807 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -503.967224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.365975 (E_RNA) where: Base-Base interactions energy: -360.164 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.588 local terms energy: -143.613768 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -494.455952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.455952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.602932 (E_RNA) where: Base-Base interactions energy: -342.339 where: short stacking energy: -146.669 Base-Backbone interact. energy: -0.317 local terms energy: -151.947383 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -480.895920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.895920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.421424 (E_RNA) where: Base-Base interactions energy: -337.481 where: short stacking energy: -140.216 Base-Backbone interact. energy: -2.033 local terms energy: -141.907129 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -464.427636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.427636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.538419 (E_RNA) where: Base-Base interactions energy: -325.849 where: short stacking energy: -145.220 Base-Backbone interact. energy: -0.309 local terms energy: -138.379655 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -438.726592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.726592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.880679 (E_RNA) where: Base-Base interactions energy: -290.117 where: short stacking energy: -127.140 Base-Backbone interact. energy: 1.145 local terms energy: -149.908575 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -410.148591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.148591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.406873 (E_RNA) where: Base-Base interactions energy: -278.636 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.032 local terms energy: -131.738772 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -439.145303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.145303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.203889 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -126.220 Base-Backbone interact. energy: -0.063 local terms energy: -130.177304 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -405.351729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.351729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.404173 (E_RNA) where: Base-Base interactions energy: -283.807 where: short stacking energy: -117.560 Base-Backbone interact. energy: -1.150 local terms energy: -120.447354 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -374.331124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.518507 (E_RNA) where: Base-Base interactions energy: -257.134 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.999 local terms energy: -116.386028 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -361.865733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.865733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537828 (E_RNA) where: Base-Base interactions energy: -246.972 where: short stacking energy: -106.468 Base-Backbone interact. energy: -0.876 local terms energy: -114.690423 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -505.009929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.009929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.233581 (E_RNA) where: Base-Base interactions energy: -347.894 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.513 local terms energy: -156.827034 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -500.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.583390 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -159.568 Base-Backbone interact. energy: 1.182 local terms energy: -143.827183 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -491.980827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.449267 (E_RNA) where: Base-Base interactions energy: -345.443 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.579 local terms energy: -146.427149 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -463.908299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.908299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.765429 (E_RNA) where: Base-Base interactions energy: -315.366 where: short stacking energy: -145.085 Base-Backbone interact. energy: 0.035 local terms energy: -149.434101 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -452.848365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.848365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.612074 (E_RNA) where: Base-Base interactions energy: -328.711 where: short stacking energy: -135.618 Base-Backbone interact. energy: -0.185 local terms energy: -124.715717 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.764 (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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -426.467681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.467681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.690698 (E_RNA) where: Base-Base interactions energy: -299.626 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.267 local terms energy: -126.796919 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -406.294025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.294025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.297775 (E_RNA) where: Base-Base interactions energy: -278.056 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.163 local terms energy: -128.078417 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -396.785681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.785681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955277 (E_RNA) where: Base-Base interactions energy: -276.279 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.218 local terms energy: -120.458345 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -397.865041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.865041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.004638 (E_RNA) where: Base-Base interactions energy: -275.404 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.640 local terms energy: -121.960733 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -356.116937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.116937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.034717 (E_RNA) where: Base-Base interactions energy: -238.170 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.153 local terms energy: -118.712535 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -25.316 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -501.707792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.707792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.033438 (E_RNA) where: Base-Base interactions energy: -352.354 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.301 local terms energy: -149.378873 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -495.580887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.580887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.874969 (E_RNA) where: Base-Base interactions energy: -349.210 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.107 local terms energy: -146.557247 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -474.528647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.956735 (E_RNA) where: Base-Base interactions energy: -326.509 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.170 local terms energy: -148.277448 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -482.212722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.548475 (E_RNA) where: Base-Base interactions energy: -338.476 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.180 local terms energy: -143.892837 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -448.727726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.727726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.953242 (E_RNA) where: Base-Base interactions energy: -296.043 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.213 local terms energy: -152.697235 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -425.868142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.868142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.752708 (E_RNA) where: Base-Base interactions energy: -301.230 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.351 local terms energy: -125.171869 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -34.530 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -414.726163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.726163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.099535 (E_RNA) where: Base-Base interactions energy: -296.109 where: short stacking energy: -121.473 Base-Backbone interact. energy: -1.863 local terms energy: -117.127579 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -382.913150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.913150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.240146 (E_RNA) where: Base-Base interactions energy: -271.905 where: short stacking energy: -115.748 Base-Backbone interact. energy: -0.066 local terms energy: -111.269751 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -423.591050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.591050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.917264 (E_RNA) where: Base-Base interactions energy: -291.715 where: short stacking energy: -122.591 Base-Backbone interact. energy: 0.111 local terms energy: -132.313016 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -367.710644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.710644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.205301 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -90.793 Base-Backbone interact. energy: -1.238 local terms energy: -116.046215 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -511.557484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.557484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122645 (E_RNA) where: Base-Base interactions energy: -354.195 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.092 local terms energy: -157.835629 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -485.122830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.122830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549578 (E_RNA) where: Base-Base interactions energy: -338.378 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.734 local terms energy: -146.436840 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -479.681543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.681543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.752603 (E_RNA) where: Base-Base interactions energy: -335.281 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.398 local terms energy: -144.073009 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -468.715112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.715112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.752982 (E_RNA) where: Base-Base interactions energy: -317.125 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.333 local terms energy: -151.295659 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -463.714958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.714958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.293443 (E_RNA) where: Base-Base interactions energy: -328.576 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.856 local terms energy: -134.860768 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -408.687769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.687769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.928413 (E_RNA) where: Base-Base interactions energy: -280.074 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.644 local terms energy: -128.210319 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -428.861038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.861038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.014852 (E_RNA) where: Base-Base interactions energy: -305.600 where: short stacking energy: -129.080 Base-Backbone interact. energy: 0.947 local terms energy: -124.361845 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -426.173719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.173719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.899645 (E_RNA) where: Base-Base interactions energy: -295.234 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.305 local terms energy: -131.360581 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -378.741268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.741268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.856100 (E_RNA) where: Base-Base interactions energy: -270.587 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.246 local terms energy: -108.023486 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -378.763180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.763180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.807218 (E_RNA) where: Base-Base interactions energy: -270.890 where: short stacking energy: -102.088 Base-Backbone interact. energy: 1.447 local terms energy: -110.364450 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -484.749455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.749455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.002585 (E_RNA) where: Base-Base interactions energy: -341.811 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.257 local terms energy: -142.935019 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -503.741717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.741717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.910205 (E_RNA) where: Base-Base interactions energy: -344.525 where: short stacking energy: -146.883 Base-Backbone interact. energy: -0.049 local terms energy: -159.335495 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -477.132695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.132695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.857008 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.306 local terms energy: -146.475276 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -479.157962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.157962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.627165 (E_RNA) where: Base-Base interactions energy: -337.198 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.006 local terms energy: -142.422996 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -473.631520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.631520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.915174 (E_RNA) where: Base-Base interactions energy: -324.995 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.147 local terms energy: -148.773170 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -419.268327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.268327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.713232 (E_RNA) where: Base-Base interactions energy: -289.199 where: short stacking energy: -128.304 Base-Backbone interact. energy: -0.066 local terms energy: -130.447894 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -428.830547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.830547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.417628 (E_RNA) where: Base-Base interactions energy: -295.119 where: short stacking energy: -123.432 Base-Backbone interact. energy: 0.802 local terms energy: -135.100086 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -411.441928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.441928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.261872 (E_RNA) where: Base-Base interactions energy: -283.010 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.294 local terms energy: -128.957672 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -363.788328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.788328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.980723 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.359 local terms energy: -105.115482 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -364.557459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.557459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.361871 (E_RNA) where: Base-Base interactions energy: -252.059 where: short stacking energy: -103.210 Base-Backbone interact. energy: 0.148 local terms energy: -113.450946 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -486.574092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.574092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713553 (E_RNA) where: Base-Base interactions energy: -324.688 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.055 local terms energy: -161.971371 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -507.190767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.190767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677603 (E_RNA) where: Base-Base interactions energy: -349.470 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.172 local terms energy: -158.036064 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -477.574140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.574140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.869369 (E_RNA) where: Base-Base interactions energy: -331.171 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.431 local terms energy: -146.267358 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -461.899607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.899607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.208185 (E_RNA) where: Base-Base interactions energy: -326.931 where: short stacking energy: -132.642 Base-Backbone interact. energy: 2.141 local terms energy: -137.418325 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -467.759518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.813173 (E_RNA) where: Base-Base interactions energy: -331.586 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.013 local terms energy: -136.213944 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -430.897814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.897814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.150142 (E_RNA) where: Base-Base interactions energy: -296.370 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.485 local terms energy: -134.295833 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -421.454448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.454448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.600802 (E_RNA) where: Base-Base interactions energy: -302.852 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.793 local terms energy: -117.956230 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -425.818146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.818146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.285711 (E_RNA) where: Base-Base interactions energy: -303.095 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.127 local terms energy: -123.063980 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -27.394 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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -364.124364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.124364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757054 (E_RNA) where: Base-Base interactions energy: -249.442 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.709 local terms energy: -114.605594 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -366.091694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.199674 (E_RNA) where: Base-Base interactions energy: -263.071 where: short stacking energy: -105.490 Base-Backbone interact. energy: 0.186 local terms energy: -103.315284 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -509.359317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.359317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.081142 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.500 local terms energy: -160.666575 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -497.712416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.712416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.818100 (E_RNA) where: Base-Base interactions energy: -352.884 where: short stacking energy: -151.767 Base-Backbone interact. energy: -1.092 local terms energy: -143.841741 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -463.105500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.154255 (E_RNA) where: Base-Base interactions energy: -309.685 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.010 local terms energy: -153.459720 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -464.297497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.297497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.402150 (E_RNA) where: Base-Base interactions energy: -321.570 where: short stacking energy: -146.176 Base-Backbone interact. energy: 0.242 local terms energy: -143.073540 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -453.546234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.546234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.604710 (E_RNA) where: Base-Base interactions energy: -303.390 where: short stacking energy: -137.667 Base-Backbone interact. energy: 0.498 local terms energy: -150.712329 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -466.674821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.674821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.981546 (E_RNA) where: Base-Base interactions energy: -318.358 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.408 local terms energy: -148.215560 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -421.364590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.364590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.921694 (E_RNA) where: Base-Base interactions energy: -287.079 where: short stacking energy: -127.324 Base-Backbone interact. energy: 0.278 local terms energy: -135.120918 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -418.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.761946 (E_RNA) where: Base-Base interactions energy: -286.605 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.960 local terms energy: -132.196720 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -388.631071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.631071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.611580 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.574 local terms energy: -122.554871 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -30.294 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -361.992819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.992819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.425129 (E_RNA) where: Base-Base interactions energy: -242.522 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.712 local terms energy: -119.190645 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -514.448583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.953090 (E_RNA) where: Base-Base interactions energy: -361.636 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.015 local terms energy: -153.302969 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -488.409074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.409074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.497305 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.097 local terms energy: -150.616364 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -511.218574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.218574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.721224 (E_RNA) where: Base-Base interactions energy: -354.214 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.108 local terms energy: -157.398741 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -496.331708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.752570 (E_RNA) where: Base-Base interactions energy: -339.089 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.617 local terms energy: -157.046533 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -431.840400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.840400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.320045 (E_RNA) where: Base-Base interactions energy: -294.121 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.298 local terms energy: -137.900868 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -452.708304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.708304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.149732 (E_RNA) where: Base-Base interactions energy: -317.967 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.556 local terms energy: -134.627463 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -456.223402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.223402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.455068 (E_RNA) where: Base-Base interactions energy: -316.294 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.722 local terms energy: -139.439226 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -408.489794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.489794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.760868 (E_RNA) where: Base-Base interactions energy: -278.004 where: short stacking energy: -113.850 Base-Backbone interact. energy: -0.049 local terms energy: -130.707427 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -382.761692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.761692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.144246 (E_RNA) where: Base-Base interactions energy: -260.928 where: short stacking energy: -115.888 Base-Backbone interact. energy: -1.780 local terms energy: -120.435886 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -382.487863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.487863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.316866 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.862 local terms energy: -122.007341 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.829 (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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -495.345716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.860811 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.429 local terms energy: -153.640447 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -41.727 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -508.621788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.208239 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -150.294 Base-Backbone interact. energy: -1.051 local terms energy: -158.383948 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -477.917651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.917651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111770 (E_RNA) where: Base-Base interactions energy: -331.017 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.008 local terms energy: -147.087330 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -464.749440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.749440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.778107 (E_RNA) where: Base-Base interactions energy: -316.423 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.102 local terms energy: -148.253137 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -471.035155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.035155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.562417 (E_RNA) where: Base-Base interactions energy: -344.183 where: short stacking energy: -142.055 Base-Backbone interact. energy: -1.035 local terms energy: -126.344954 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -436.096425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.096425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.191571 (E_RNA) where: Base-Base interactions energy: -306.296 where: short stacking energy: -126.375 Base-Backbone interact. energy: -0.307 local terms energy: -129.588798 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -461.588532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.588532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.069897 (E_RNA) where: Base-Base interactions energy: -320.898 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.243 local terms energy: -140.928255 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -428.665116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.665116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.961110 (E_RNA) where: Base-Base interactions energy: -301.281 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.213 local terms energy: -127.466808 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -388.401012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.401012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.752050 (E_RNA) where: Base-Base interactions energy: -275.310 where: short stacking energy: -103.532 Base-Backbone interact. energy: 0.310 local terms energy: -113.752193 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -375.911259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.017675 (E_RNA) where: Base-Base interactions energy: -254.455 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.257 local terms energy: -121.306600 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -505.749435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.749435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.136906 (E_RNA) where: Base-Base interactions energy: -355.525 where: short stacking energy: -154.277 Base-Backbone interact. energy: -1.384 local terms energy: -149.227953 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -487.428601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.428601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.693719 (E_RNA) where: Base-Base interactions energy: -345.786 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.583 local terms energy: -141.324065 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -473.837127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.837127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.577341 (E_RNA) where: Base-Base interactions energy: -322.924 where: short stacking energy: -140.477 Base-Backbone interact. energy: -1.162 local terms energy: -150.491679 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.740 (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: 349 Temperature: 1.050000 Total energy: -483.223882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342876 (E_RNA) where: Base-Base interactions energy: -339.114 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.579 local terms energy: -143.649596 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -459.640880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.640880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.825849 (E_RNA) where: Base-Base interactions energy: -317.860 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.370 local terms energy: -141.595799 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -455.453049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.453049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.692424 (E_RNA) where: Base-Base interactions energy: -313.194 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.856 local terms energy: -141.642562 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -420.885454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.885454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.429254 (E_RNA) where: Base-Base interactions energy: -297.241 where: short stacking energy: -127.517 Base-Backbone interact. energy: -0.419 local terms energy: -123.769697 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -28.715 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: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -396.582004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.582004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.883241 (E_RNA) where: Base-Base interactions energy: -280.601 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.005 local terms energy: -116.276660 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -413.795786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.795786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.942297 (E_RNA) where: Base-Base interactions energy: -295.939 where: short stacking energy: -115.200 Base-Backbone interact. energy: 0.270 local terms energy: -119.273334 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -372.171118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.171118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.904992 (E_RNA) where: Base-Base interactions energy: -247.343 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.841 local terms energy: -124.720519 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -511.159477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.159477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.498889 (E_RNA) where: Base-Base interactions energy: -358.577 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.307 local terms energy: -152.615038 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -499.367128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.367128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.632924 (E_RNA) where: Base-Base interactions energy: -349.492 where: short stacking energy: -153.406 Base-Backbone interact. energy: 0.055 local terms energy: -150.195455 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -502.725246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.725246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.120430 (E_RNA) where: Base-Base interactions energy: -354.261 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.901 local terms energy: -147.958308 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -473.194450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.194450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.313867 (E_RNA) where: Base-Base interactions energy: -336.070 where: short stacking energy: -144.809 Base-Backbone interact. energy: 0.369 local terms energy: -137.612749 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -463.756600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.756600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.155769 (E_RNA) where: Base-Base interactions energy: -331.828 where: short stacking energy: -129.865 Base-Backbone interact. energy: -0.500 local terms energy: -131.827699 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -440.932325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.932325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.083185 (E_RNA) where: Base-Base interactions energy: -305.620 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.240 local terms energy: -135.222554 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -400.943083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.943083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.730007 (E_RNA) where: Base-Base interactions energy: -270.213 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.468 local terms energy: -131.048542 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -437.744562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.815593 (E_RNA) where: Base-Base interactions energy: -313.241 where: short stacking energy: -137.027 Base-Backbone interact. energy: -0.132 local terms energy: -125.442258 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 1.071 (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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -420.815834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.815834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.880991 (E_RNA) where: Base-Base interactions energy: -279.109 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.080 local terms energy: -141.691984 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -377.164855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.164855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.997157 (E_RNA) where: Base-Base interactions energy: -250.997 where: short stacking energy: -99.171 Base-Backbone interact. energy: -0.787 local terms energy: -126.213544 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -507.460807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.460807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539424 (E_RNA) where: Base-Base interactions energy: -356.193 where: short stacking energy: -148.219 Base-Backbone interact. energy: -2.255 local terms energy: -149.091458 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -492.412276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.412276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.992655 (E_RNA) where: Base-Base interactions energy: -337.262 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.744 local terms energy: -154.987168 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -42.153 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -494.908196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.908196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041908 (E_RNA) where: Base-Base interactions energy: -340.164 where: short stacking energy: -140.930 Base-Backbone interact. energy: -0.512 local terms energy: -154.366365 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -468.998113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.998113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.202204 (E_RNA) where: Base-Base interactions energy: -328.038 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.533 local terms energy: -140.631780 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -465.242438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.242438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.354999 (E_RNA) where: Base-Base interactions energy: -316.579 where: short stacking energy: -144.136 Base-Backbone interact. energy: -0.733 local terms energy: -148.043481 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -442.074028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.074028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.097023 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.329 local terms energy: -130.563369 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.023 (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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -407.385604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.385604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.102244 (E_RNA) where: Base-Base interactions energy: -272.388 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.048 local terms energy: -135.667022 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -412.231729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.231729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.546708 (E_RNA) where: Base-Base interactions energy: -287.205 where: short stacking energy: -120.569 Base-Backbone interact. energy: -1.035 local terms energy: -124.306836 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -402.332759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.332759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.836909 (E_RNA) where: Base-Base interactions energy: -276.439 where: short stacking energy: -112.916 Base-Backbone interact. energy: -1.128 local terms energy: -125.270276 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -376.457509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.457509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.818869 (E_RNA) where: Base-Base interactions energy: -257.462 where: short stacking energy: -103.376 Base-Backbone interact. energy: -0.815 local terms energy: -118.542131 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -493.901038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.901038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.463634 (E_RNA) where: Base-Base interactions energy: -334.940 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.331 local terms energy: -159.191797 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -493.730915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.730915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.182078 (E_RNA) where: Base-Base interactions energy: -345.853 where: short stacking energy: -150.728 Base-Backbone interact. energy: -1.013 local terms energy: -147.316834 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -486.364613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.364613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.581606 (E_RNA) where: Base-Base interactions energy: -348.105 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.051 local terms energy: -138.425880 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -475.099451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.099451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.381155 (E_RNA) where: Base-Base interactions energy: -335.791 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.816 local terms energy: -138.774412 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -465.550042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.550042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.963150 (E_RNA) where: Base-Base interactions energy: -315.152 where: short stacking energy: -130.652 Base-Backbone interact. energy: -0.004 local terms energy: -150.807117 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -443.735498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.735498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.931212 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.270 local terms energy: -143.052373 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -415.868284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.868284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.822064 (E_RNA) where: Base-Base interactions energy: -297.362 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.340 local terms energy: -119.119891 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -408.359940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.359940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.805420 (E_RNA) where: Base-Base interactions energy: -282.759 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.909 local terms energy: -125.137587 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -405.795143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.795143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.863067 (E_RNA) where: Base-Base interactions energy: -278.205 where: short stacking energy: -113.875 Base-Backbone interact. energy: -0.249 local terms energy: -127.409819 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -369.141511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.141511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.616895 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.011 local terms energy: -117.192174 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -510.873943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.632201 (E_RNA) where: Base-Base interactions energy: -361.466 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.230 local terms energy: -149.936584 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -483.314685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.314685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.567437 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.309 local terms energy: -136.931328 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -489.743740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.743740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.984474 (E_RNA) where: Base-Base interactions energy: -348.160 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.018 local terms energy: -141.805921 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -461.082625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.082625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.475834 (E_RNA) where: Base-Base interactions energy: -321.262 where: short stacking energy: -142.670 Base-Backbone interact. energy: -1.461 local terms energy: -138.753083 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -462.637337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.637337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.953104 (E_RNA) where: Base-Base interactions energy: -337.950 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.651 local terms energy: -124.351816 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -464.420290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.420290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.803163 (E_RNA) where: Base-Base interactions energy: -319.333 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.332 local terms energy: -145.138042 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -419.523156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.523156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.661155 (E_RNA) where: Base-Base interactions energy: -298.610 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.533 local terms energy: -120.518263 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -422.388043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.388043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671389 (E_RNA) where: Base-Base interactions energy: -295.820 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.203 local terms energy: -126.648099 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -397.297546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.297546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.376947 (E_RNA) where: Base-Base interactions energy: -285.805 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.369 local terms energy: -111.202112 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -380.485322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.485322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.729157 (E_RNA) where: Base-Base interactions energy: -261.667 where: short stacking energy: -100.798 Base-Backbone interact. energy: -0.257 local terms energy: -118.805735 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -519.027052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103281 (E_RNA) where: Base-Base interactions energy: -361.920 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.472 local terms energy: -156.711718 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -491.690913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059274 (E_RNA) where: Base-Base interactions energy: -339.904 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.079 local terms energy: -152.076493 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -476.594250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.594250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.063313 (E_RNA) where: Base-Base interactions energy: -329.886 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.203 local terms energy: -146.974200 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -471.482128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.482128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.268919 (E_RNA) where: Base-Base interactions energy: -324.459 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.606 local terms energy: -147.204125 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -450.545995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.545995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.944171 (E_RNA) where: Base-Base interactions energy: -318.556 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.845 local terms energy: -131.543550 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -453.141766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.141766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.260083 (E_RNA) where: Base-Base interactions energy: -315.384 where: short stacking energy: -140.280 Base-Backbone interact. energy: 1.537 local terms energy: -140.412588 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -438.303510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.303510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.627525 (E_RNA) where: Base-Base interactions energy: -296.243 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.488 local terms energy: -141.896849 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -413.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.020485 (E_RNA) where: Base-Base interactions energy: -290.365 where: short stacking energy: -124.779 Base-Backbone interact. energy: -0.094 local terms energy: -123.560932 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -376.207464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.557899 (E_RNA) where: Base-Base interactions energy: -261.727 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.182 local terms energy: -114.649261 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -364.608156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.608156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.728721 (E_RNA) where: Base-Base interactions energy: -252.562 where: short stacking energy: -99.184 Base-Backbone interact. energy: -0.317 local terms energy: -111.849375 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -509.940482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.940482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056758 (E_RNA) where: Base-Base interactions energy: -350.094 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.152 local terms energy: -159.810706 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -493.996845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.996845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.096184 (E_RNA) where: Base-Base interactions energy: -340.135 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.110 local terms energy: -153.851240 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -467.910135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.910135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.389986 (E_RNA) where: Base-Base interactions energy: -328.903 where: short stacking energy: -141.766 Base-Backbone interact. energy: 2.866 local terms energy: -142.353733 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -473.546746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.546746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.638061 (E_RNA) where: Base-Base interactions energy: -320.826 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.211 local terms energy: -152.601827 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -470.582306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.582306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257426 (E_RNA) where: Base-Base interactions energy: -329.119 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.292 local terms energy: -141.845817 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -447.659266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.659266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.834907 (E_RNA) where: Base-Base interactions energy: -310.150 where: short stacking energy: -132.786 Base-Backbone interact. energy: -0.594 local terms energy: -137.090204 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -417.302402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.302402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.610039 (E_RNA) where: Base-Base interactions energy: -274.199 where: short stacking energy: -112.014 Base-Backbone interact. energy: -0.227 local terms energy: -143.184325 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -421.182538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.182538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.539549 (E_RNA) where: Base-Base interactions energy: -291.969 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.259 local terms energy: -129.312216 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -398.247969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.247969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.358909 (E_RNA) where: Base-Base interactions energy: -278.317 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.184 local terms energy: -119.858425 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -372.951511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.951511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.564092 (E_RNA) where: Base-Base interactions energy: -261.711 where: short stacking energy: -115.648 Base-Backbone interact. energy: 0.024 local terms energy: -111.877438 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -509.372079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.372079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.415333 (E_RNA) where: Base-Base interactions energy: -351.835 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.023 local terms energy: -157.556503 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -505.192586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.424965 (E_RNA) where: Base-Base interactions energy: -356.496 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.392 local terms energy: -148.536984 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -486.577595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.577595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.786262 (E_RNA) where: Base-Base interactions energy: -336.584 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.987 local terms energy: -149.215299 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -474.949326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487148 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.994 local terms energy: -151.231773 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -465.846995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.846995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001729 (E_RNA) where: Base-Base interactions energy: -322.099 where: short stacking energy: -143.901 Base-Backbone interact. energy: 0.807 local terms energy: -144.710603 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -448.286232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.286232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.620614 (E_RNA) where: Base-Base interactions energy: -305.136 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.235 local terms energy: -143.249312 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -432.332071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.332071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.485507 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.168 local terms energy: -133.177786 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -396.003754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.003754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.487076 (E_RNA) where: Base-Base interactions energy: -273.397 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.960 local terms energy: -122.129940 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -393.628967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.628967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.665687 (E_RNA) where: Base-Base interactions energy: -268.384 where: short stacking energy: -104.455 Base-Backbone interact. energy: 0.207 local terms energy: -125.488810 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -363.304162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.304162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.806700 (E_RNA) where: Base-Base interactions energy: -253.980 where: short stacking energy: -97.991 Base-Backbone interact. energy: 1.943 local terms energy: -111.769678 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -513.384596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.384596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506053 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.012 local terms energy: -166.703602 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -499.305294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.305294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567946 (E_RNA) where: Base-Base interactions energy: -334.570 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.966 local terms energy: -164.031945 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -490.766002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.766002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.857359 (E_RNA) where: Base-Base interactions energy: -345.571 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.027 local terms energy: -145.260064 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -478.431647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.431647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.771665 (E_RNA) where: Base-Base interactions energy: -332.289 where: short stacking energy: -140.255 Base-Backbone interact. energy: -1.007 local terms energy: -145.475704 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -468.928143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.928143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.366318 (E_RNA) where: Base-Base interactions energy: -323.776 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.146 local terms energy: -145.444022 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -417.683981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.683981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363589 (E_RNA) where: Base-Base interactions energy: -287.682 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.521 local terms energy: -130.160541 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -441.651978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.026211 (E_RNA) where: Base-Base interactions energy: -303.614 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.167 local terms energy: -138.244815 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -446.964585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.964585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.072711 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.634 local terms energy: -122.503874 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -377.579905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.579905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.237936 (E_RNA) where: Base-Base interactions energy: -269.811 where: short stacking energy: -113.396 Base-Backbone interact. energy: -1.398 local terms energy: -107.028289 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -370.455176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.455176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.648636 (E_RNA) where: Base-Base interactions energy: -254.870 where: short stacking energy: -100.632 Base-Backbone interact. energy: 1.102 local terms energy: -116.880730 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -510.720125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.332869 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.910 local terms energy: -156.606872 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -45.722 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: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -490.899175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.083327 (E_RNA) where: Base-Base interactions energy: -340.702 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.068 local terms energy: -150.313256 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -493.836952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.514559 (E_RNA) where: Base-Base interactions energy: -337.903 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.159 local terms energy: -156.452131 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -488.478153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.478153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.795211 (E_RNA) where: Base-Base interactions energy: -345.110 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.149 local terms energy: -143.535794 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -482.048688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.048688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.444762 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.939 local terms energy: -151.491054 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -453.646612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.646612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.878699 (E_RNA) where: Base-Base interactions energy: -317.746 where: short stacking energy: -131.820 Base-Backbone interact. energy: -0.856 local terms energy: -135.276442 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -425.159941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.159941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.427578 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -125.020 Base-Backbone interact. energy: 0.903 local terms energy: -126.968092 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -409.517425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.517425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.799840 (E_RNA) where: Base-Base interactions energy: -278.909 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.300 local terms energy: -130.591207 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -381.005811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.005811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.291994 (E_RNA) where: Base-Base interactions energy: -253.969 where: short stacking energy: -103.093 Base-Backbone interact. energy: -0.129 local terms energy: -127.194089 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -381.344595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.344595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.635172 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -114.088 Base-Backbone interact. energy: 4.677 local terms energy: -125.602205 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -505.222649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.222649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.281479 (E_RNA) where: Base-Base interactions energy: -347.512 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.038 local terms energy: -157.730771 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -493.535647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.535647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.592922 (E_RNA) where: Base-Base interactions energy: -347.374 where: short stacking energy: -148.499 Base-Backbone interact. energy: -1.986 local terms energy: -144.233616 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -480.359995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.359995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.537793 (E_RNA) where: Base-Base interactions energy: -326.851 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.567 local terms energy: -153.120078 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -475.895613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.254928 (E_RNA) where: Base-Base interactions energy: -334.129 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.066 local terms energy: -142.059339 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -466.057374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.057374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.295306 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.269 local terms energy: -143.615868 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -444.273226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.273226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.357938 (E_RNA) where: Base-Base interactions energy: -315.349 where: short stacking energy: -129.510 Base-Backbone interact. energy: -0.605 local terms energy: -128.404099 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -438.600774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.600774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.672720 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -134.486 Base-Backbone interact. energy: -0.170 local terms energy: -139.908981 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -434.005901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.005901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.261656 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.367 local terms energy: -114.014560 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -379.398016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.398016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.822224 (E_RNA) where: Base-Base interactions energy: -269.706 where: short stacking energy: -114.714 Base-Backbone interact. energy: 0.038 local terms energy: -110.154459 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -354.960068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.960068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400574 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.367 local terms energy: -110.832263 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -497.432190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.432190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.519582 (E_RNA) where: Base-Base interactions energy: -350.137 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.638 local terms energy: -146.744361 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -500.222978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.222978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.563390 (E_RNA) where: Base-Base interactions energy: -348.473 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.638 local terms energy: -151.452223 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -474.112737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.112737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.152615 (E_RNA) where: Base-Base interactions energy: -330.664 where: short stacking energy: -146.987 Base-Backbone interact. energy: 0.991 local terms energy: -144.479825 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -477.687733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.687733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.687733 (E_RNA) where: Base-Base interactions energy: -331.923 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.139 local terms energy: -145.626074 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -460.524008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.524008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.573886 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -126.057 Base-Backbone interact. energy: 0.512 local terms energy: -136.964980 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -480.241883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.241883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873786 (E_RNA) where: Base-Base interactions energy: -342.424 where: short stacking energy: -144.127 Base-Backbone interact. energy: -1.016 local terms energy: -137.433561 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -427.862597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.862597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.280808 (E_RNA) where: Base-Base interactions energy: -284.437 where: short stacking energy: -120.512 Base-Backbone interact. energy: 0.075 local terms energy: -143.918573 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -431.227796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.227796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430461 (E_RNA) where: Base-Base interactions energy: -293.653 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.335 local terms energy: -137.441992 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -394.917084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.917084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494323 (E_RNA) where: Base-Base interactions energy: -264.028 where: short stacking energy: -110.865 Base-Backbone interact. energy: -0.811 local terms energy: -130.655329 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -370.290760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.290760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548194 (E_RNA) where: Base-Base interactions energy: -258.219 where: short stacking energy: -105.198 Base-Backbone interact. energy: -0.070 local terms energy: -112.258754 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -500.039939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179608 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -146.022 Base-Backbone interact. energy: -1.098 local terms energy: -150.952305 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -503.055435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.055435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.415842 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -148.570 Base-Backbone interact. energy: -1.226 local terms energy: -143.742233 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -485.915174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521545 (E_RNA) where: Base-Base interactions energy: -330.699 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.058 local terms energy: -155.765005 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -480.019054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.019054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.513035 (E_RNA) where: Base-Base interactions energy: -339.767 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.264 local terms energy: -140.482575 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -430.770474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.770474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.938892 (E_RNA) where: Base-Base interactions energy: -300.321 where: short stacking energy: -125.599 Base-Backbone interact. energy: 0.995 local terms energy: -131.612979 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -457.192252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.192252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512369 (E_RNA) where: Base-Base interactions energy: -318.215 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.487 local terms energy: -138.809811 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -435.894552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.894552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.000370 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.451 local terms energy: -139.489513 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -418.177684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.177684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.208829 (E_RNA) where: Base-Base interactions energy: -281.698 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.191 local terms energy: -136.319832 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -425.121149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.121149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.178305 (E_RNA) where: Base-Base interactions energy: -294.816 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.239 local terms energy: -130.123682 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -372.992681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.992681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.100493 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.478 local terms energy: -105.514737 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -511.191859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.442150 (E_RNA) where: Base-Base interactions energy: -352.839 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.648 local terms energy: -157.955188 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -494.523425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.523425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.671073 (E_RNA) where: Base-Base interactions energy: -335.539 where: short stacking energy: -149.345 Base-Backbone interact. energy: -1.032 local terms energy: -158.100779 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -479.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.896287 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.386 local terms energy: -135.047130 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -475.751362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.826011 (E_RNA) where: Base-Base interactions energy: -332.462 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.521 local terms energy: -142.843058 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -451.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.529208 (E_RNA) where: Base-Base interactions energy: -321.632 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.624 local terms energy: -129.272988 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -418.560671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.560671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.214375 (E_RNA) where: Base-Base interactions energy: -299.179 where: short stacking energy: -128.011 Base-Backbone interact. energy: 0.086 local terms energy: -120.121636 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -411.659812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.659812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.936174 (E_RNA) where: Base-Base interactions energy: -287.765 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.399 local terms energy: -123.772879 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -415.982608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.982608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.335955 (E_RNA) where: Base-Base interactions energy: -288.301 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.208 local terms energy: -127.826196 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -419.104981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.104981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.132538 (E_RNA) where: Base-Base interactions energy: -301.760 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.240 local terms energy: -117.132972 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -363.660708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.660708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.221643 (E_RNA) where: Base-Base interactions energy: -256.641 where: short stacking energy: -107.097 Base-Backbone interact. energy: 2.080 local terms energy: -109.660271 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -25.805 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -507.788233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.095810 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -154.891 Base-Backbone interact. energy: 0.217 local terms energy: -155.036754 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -496.389363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.761897 (E_RNA) where: Base-Base interactions energy: -344.758 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.328 local terms energy: -151.676370 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -486.071152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327706 (E_RNA) where: Base-Base interactions energy: -344.636 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.867 local terms energy: -140.823961 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -490.229466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058073 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.183 local terms energy: -147.206054 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -455.263681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.263681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.573134 (E_RNA) where: Base-Base interactions energy: -309.851 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.954 local terms energy: -144.767900 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -417.193353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.193353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.453220 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.126 local terms energy: -116.895168 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -428.420257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.420257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.648161 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.485 local terms energy: -138.610928 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -428.219239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.219239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.615535 (E_RNA) where: Base-Base interactions energy: -297.697 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.119 local terms energy: -130.799917 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -409.201463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.201463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.355409 (E_RNA) where: Base-Base interactions energy: -282.572 where: short stacking energy: -128.580 Base-Backbone interact. energy: -0.005 local terms energy: -126.778582 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -365.989235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.989235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.357414 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -106.778 Base-Backbone interact. energy: -0.343 local terms energy: -94.198852 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -504.418551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.510247 (E_RNA) where: Base-Base interactions energy: -347.501 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.951 local terms energy: -156.057865 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -479.280427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.280427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.617952 (E_RNA) where: Base-Base interactions energy: -330.886 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.505 local terms energy: -148.227183 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -502.653185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.653185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.164211 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.100 local terms energy: -152.027035 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -477.604445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.604445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.019954 (E_RNA) where: Base-Base interactions energy: -333.143 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.513 local terms energy: -144.363693 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -449.953698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.953698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.388636 (E_RNA) where: Base-Base interactions energy: -321.721 where: short stacking energy: -136.933 Base-Backbone interact. energy: -0.191 local terms energy: -128.476773 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -433.916815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.358920 (E_RNA) where: Base-Base interactions energy: -305.281 where: short stacking energy: -129.053 Base-Backbone interact. energy: 2.056 local terms energy: -131.133728 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -435.462437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.462437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.795076 (E_RNA) where: Base-Base interactions energy: -289.427 where: short stacking energy: -116.215 Base-Backbone interact. energy: -1.370 local terms energy: -144.997416 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -423.405017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.405017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.878062 (E_RNA) where: Base-Base interactions energy: -286.658 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.314 local terms energy: -136.905615 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -387.726571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.726571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.189622 (E_RNA) where: Base-Base interactions energy: -259.029 where: short stacking energy: -116.393 Base-Backbone interact. energy: 0.849 local terms energy: -130.009552 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -413.549440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.549440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.944944 (E_RNA) where: Base-Base interactions energy: -287.687 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.139 local terms energy: -126.118991 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -509.261989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.261989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.433747 (E_RNA) where: Base-Base interactions energy: -346.015 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.123 local terms energy: -163.295169 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -485.895795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.895795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.556636 (E_RNA) where: Base-Base interactions energy: -333.992 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.487 local terms energy: -152.077841 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -464.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.469553 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -137.533 Base-Backbone interact. energy: -2.095 local terms energy: -142.992536 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -478.646878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.646878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.768802 (E_RNA) where: Base-Base interactions energy: -339.620 where: short stacking energy: -145.140 Base-Backbone interact. energy: 0.005 local terms energy: -139.153714 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -459.837926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.837926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.880963 (E_RNA) where: Base-Base interactions energy: -319.044 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.203 local terms energy: -140.633817 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -453.033155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.033155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.268753 (E_RNA) where: Base-Base interactions energy: -318.037 where: short stacking energy: -139.802 Base-Backbone interact. energy: 0.026 local terms energy: -135.257039 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -414.637460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.637460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.244163 (E_RNA) where: Base-Base interactions energy: -278.770 where: short stacking energy: -124.331 Base-Backbone interact. energy: -0.317 local terms energy: -136.156369 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -386.426552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.426552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.894948 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.409 local terms energy: -130.543765 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -407.128025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.128025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.400416 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -124.625 Base-Backbone interact. energy: -0.793 local terms energy: -124.087334 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -411.502119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.502119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.582512 (E_RNA) where: Base-Base interactions energy: -287.593 where: short stacking energy: -115.068 Base-Backbone interact. energy: -0.610 local terms energy: -124.379805 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -515.878531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.878531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.970442 (E_RNA) where: Base-Base interactions energy: -359.898 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.246 local terms energy: -155.826366 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -500.426622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.426622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651710 (E_RNA) where: Base-Base interactions energy: -340.114 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.079 local terms energy: -160.458543 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -478.589769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.589769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.637680 (E_RNA) where: Base-Base interactions energy: -331.640 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.027 local terms energy: -146.971498 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -453.609504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.609504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.609504 (E_RNA) where: Base-Base interactions energy: -312.146 where: short stacking energy: -122.982 Base-Backbone interact. energy: -1.227 local terms energy: -140.236418 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -457.019921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.019921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.301819 (E_RNA) where: Base-Base interactions energy: -307.663 where: short stacking energy: -127.312 Base-Backbone interact. energy: 1.158 local terms energy: -150.796649 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -445.184829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.184829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.428939 (E_RNA) where: Base-Base interactions energy: -314.265 where: short stacking energy: -130.313 Base-Backbone interact. energy: -1.911 local terms energy: -129.253434 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -400.234754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.234754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.575827 (E_RNA) where: Base-Base interactions energy: -285.300 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.303 local terms energy: -114.972438 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -388.213087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.213087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.340562 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -103.398 Base-Backbone interact. energy: 0.129 local terms energy: -121.173536 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -423.818064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.818064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.111075 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.184 local terms energy: -125.913876 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -404.269380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.269380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.676230 (E_RNA) where: Base-Base interactions energy: -288.886 where: short stacking energy: -120.213 Base-Backbone interact. energy: -0.112 local terms energy: -115.677932 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -502.283880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.283880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.476453 (E_RNA) where: Base-Base interactions energy: -341.354 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.794 local terms energy: -160.328490 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -485.762763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.762763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.041096 (E_RNA) where: Base-Base interactions energy: -322.005 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.449 local terms energy: -163.586753 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -481.941955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.941955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.003997 (E_RNA) where: Base-Base interactions energy: -335.508 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.073 local terms energy: -146.423048 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -456.149187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.149187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.600644 (E_RNA) where: Base-Base interactions energy: -320.107 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.313 local terms energy: -136.181377 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -447.203576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.203576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.396206 (E_RNA) where: Base-Base interactions energy: -302.458 where: short stacking energy: -129.788 Base-Backbone interact. energy: -1.989 local terms energy: -142.949507 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -392.660266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.106671 (E_RNA) where: Base-Base interactions energy: -270.284 where: short stacking energy: -110.126 Base-Backbone interact. energy: -0.848 local terms energy: -121.975124 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -417.555674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.555674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.666295 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -119.680 Base-Backbone interact. energy: 0.667 local terms energy: -124.306462 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -419.114086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.114086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.538930 (E_RNA) where: Base-Base interactions energy: -300.116 where: short stacking energy: -123.114 Base-Backbone interact. energy: -0.568 local terms energy: -118.854989 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -393.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.211599 (E_RNA) where: Base-Base interactions energy: -271.324 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.722 local terms energy: -122.165079 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -384.986144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.986144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.727974 (E_RNA) where: Base-Base interactions energy: -263.711 where: short stacking energy: -110.885 Base-Backbone interact. energy: -0.189 local terms energy: -121.827943 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -521.181512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.181512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.345384 (E_RNA) where: Base-Base interactions energy: -360.656 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.069 local terms energy: -160.621023 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -505.836478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.836478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.937955 (E_RNA) where: Base-Base interactions energy: -350.673 where: short stacking energy: -152.445 Base-Backbone interact. energy: -2.245 local terms energy: -153.020298 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -480.581607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.581607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.032853 (E_RNA) where: Base-Base interactions energy: -325.872 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.329 local terms energy: -154.830926 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -463.580786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.580786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.624315 (E_RNA) where: Base-Base interactions energy: -327.054 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.424 local terms energy: -136.146093 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -450.908249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.908249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.010177 (E_RNA) where: Base-Base interactions energy: -311.274 where: short stacking energy: -132.935 Base-Backbone interact. energy: 0.999 local terms energy: -140.735299 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -418.139148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.139148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.579366 (E_RNA) where: Base-Base interactions energy: -289.354 where: short stacking energy: -124.321 Base-Backbone interact. energy: -0.271 local terms energy: -128.955223 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -430.468958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.468958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.573393 (E_RNA) where: Base-Base interactions energy: -301.900 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.696 local terms energy: -127.978094 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -399.172328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.172328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.951540 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -124.021 Base-Backbone interact. energy: 2.584 local terms energy: -121.503671 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -405.051207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.051207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.290081 (E_RNA) where: Base-Base interactions energy: -280.294 where: short stacking energy: -108.417 Base-Backbone interact. energy: -1.479 local terms energy: -123.516624 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -362.257562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.257562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.476049 (E_RNA) where: Base-Base interactions energy: -243.609 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.100 local terms energy: -118.767020 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -503.492985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.671613 (E_RNA) where: Base-Base interactions energy: -339.836 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.013 local terms energy: -163.823161 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -483.009608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.009608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.344437 (E_RNA) where: Base-Base interactions energy: -333.294 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.829 local terms energy: -149.221152 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -475.346113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.346113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.644733 (E_RNA) where: Base-Base interactions energy: -333.292 where: short stacking energy: -140.721 Base-Backbone interact. energy: -1.689 local terms energy: -140.663499 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -467.754261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.754261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.036211 (E_RNA) where: Base-Base interactions energy: -320.838 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.088 local terms energy: -147.110129 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -464.342442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.342442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.644174 (E_RNA) where: Base-Base interactions energy: -322.556 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.241 local terms energy: -141.847059 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -461.159426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.159426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.639907 (E_RNA) where: Base-Base interactions energy: -325.157 where: short stacking energy: -144.345 Base-Backbone interact. energy: -1.282 local terms energy: -135.201622 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -397.838112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.838112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.957272 (E_RNA) where: Base-Base interactions energy: -270.888 where: short stacking energy: -120.012 Base-Backbone interact. energy: 2.639 local terms energy: -130.708339 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -413.531129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.531129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.942643 (E_RNA) where: Base-Base interactions energy: -285.394 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.259 local terms energy: -128.289555 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -359.029135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.029135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.453612 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -97.426 Base-Backbone interact. energy: -0.281 local terms energy: -121.034890 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -368.011898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.270421 (E_RNA) where: Base-Base interactions energy: -265.428 where: short stacking energy: -107.784 Base-Backbone interact. energy: 1.337 local terms energy: -104.179100 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -504.838551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.199491 (E_RNA) where: Base-Base interactions energy: -360.262 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.417 local terms energy: -144.520039 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -499.572254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.572254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.753951 (E_RNA) where: Base-Base interactions energy: -345.405 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.016 local terms energy: -154.332378 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -501.869743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.869743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.934221 (E_RNA) where: Base-Base interactions energy: -344.092 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.910 local terms energy: -156.932095 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -483.629486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.629486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642064 (E_RNA) where: Base-Base interactions energy: -342.413 where: short stacking energy: -154.294 Base-Backbone interact. energy: -1.139 local terms energy: -140.090059 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -454.476157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.476157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.819925 (E_RNA) where: Base-Base interactions energy: -317.820 where: short stacking energy: -131.670 Base-Backbone interact. energy: 0.524 local terms energy: -137.523517 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -436.677486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.677486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.287688 (E_RNA) where: Base-Base interactions energy: -308.168 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.207 local terms energy: -128.912917 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -424.622829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.622829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.626179 (E_RNA) where: Base-Base interactions energy: -296.365 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.364 local terms energy: -127.897140 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -394.795905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.795905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.859637 (E_RNA) where: Base-Base interactions energy: -275.762 where: short stacking energy: -108.896 Base-Backbone interact. energy: -0.468 local terms energy: -118.629875 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -402.427865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.427865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.710164 (E_RNA) where: Base-Base interactions energy: -268.679 where: short stacking energy: -125.046 Base-Backbone interact. energy: -0.727 local terms energy: -133.304004 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -366.528337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.528337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.641559 (E_RNA) where: Base-Base interactions energy: -251.950 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.234 local terms energy: -114.457651 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -512.249756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.249756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305091 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.003 local terms energy: -155.250440 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -497.583173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.583173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.311637 (E_RNA) where: Base-Base interactions energy: -354.304 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.854 local terms energy: -143.153625 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -469.815001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.815001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.936102 (E_RNA) where: Base-Base interactions energy: -330.423 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.252 local terms energy: -139.260419 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -457.267511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.267511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771902 (E_RNA) where: Base-Base interactions energy: -318.209 where: short stacking energy: -130.210 Base-Backbone interact. energy: 0.773 local terms energy: -140.336240 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -473.046599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.046599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.347937 (E_RNA) where: Base-Base interactions energy: -334.404 where: short stacking energy: -137.112 Base-Backbone interact. energy: 0.570 local terms energy: -139.513287 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -438.738543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.738543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.866493 (E_RNA) where: Base-Base interactions energy: -299.066 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.910 local terms energy: -138.891217 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -400.078940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.750523 (E_RNA) where: Base-Base interactions energy: -279.940 where: short stacking energy: -131.392 Base-Backbone interact. energy: -0.102 local terms energy: -120.708566 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -411.252922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.252922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.444407 (E_RNA) where: Base-Base interactions energy: -285.565 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.639 local terms energy: -125.240804 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -387.476895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.624687 (E_RNA) where: Base-Base interactions energy: -255.972 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.407 local terms energy: -131.245050 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -380.074563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.074563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.383760 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -107.325 Base-Backbone interact. energy: 0.408 local terms energy: -115.023574 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -504.764164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.764164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.416941 (E_RNA) where: Base-Base interactions energy: -354.634 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.651 local terms energy: -150.132476 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -482.079142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.079142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.101560 (E_RNA) where: Base-Base interactions energy: -330.914 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.926 local terms energy: -152.262197 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 2.022 (S_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: 372 Temperature: 1.000000 Total energy: -472.257195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.257195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.344778 (E_RNA) where: Base-Base interactions energy: -323.266 where: short stacking energy: -144.318 Base-Backbone interact. energy: 0.668 local terms energy: -149.747338 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -482.245773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.245773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.386204 (E_RNA) where: Base-Base interactions energy: -326.325 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.282 local terms energy: -155.778678 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -465.607491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.607491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.935350 (E_RNA) where: Base-Base interactions energy: -315.340 where: short stacking energy: -136.318 Base-Backbone interact. energy: -0.403 local terms energy: -150.193121 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -462.344785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.992193 (E_RNA) where: Base-Base interactions energy: -330.074 where: short stacking energy: -133.291 Base-Backbone interact. energy: -0.537 local terms energy: -132.381471 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -434.583763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.583763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.865533 (E_RNA) where: Base-Base interactions energy: -300.291 where: short stacking energy: -131.937 Base-Backbone interact. energy: -0.291 local terms energy: -134.283003 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -412.568325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.568325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.147322 (E_RNA) where: Base-Base interactions energy: -280.852 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.239 local terms energy: -132.055473 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -401.544874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.544874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.735545 (E_RNA) where: Base-Base interactions energy: -289.184 where: short stacking energy: -112.877 Base-Backbone interact. energy: -1.566 local terms energy: -110.985332 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -370.350349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.350349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.790696 (E_RNA) where: Base-Base interactions energy: -260.252 where: short stacking energy: -106.298 Base-Backbone interact. energy: -0.057 local terms energy: -110.481431 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -504.595981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.595981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938709 (E_RNA) where: Base-Base interactions energy: -353.964 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.231 local terms energy: -150.743583 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -484.538819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.538819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.713708 (E_RNA) where: Base-Base interactions energy: -319.112 where: short stacking energy: -139.366 Base-Backbone interact. energy: -1.757 local terms energy: -165.845074 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -477.279173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551093 (E_RNA) where: Base-Base interactions energy: -338.877 where: short stacking energy: -153.130 Base-Backbone interact. energy: 1.355 local terms energy: -140.028421 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -481.490999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.490999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.624708 (E_RNA) where: Base-Base interactions energy: -336.700 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.529 local terms energy: -144.396292 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -466.868045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.868045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.365951 (E_RNA) where: Base-Base interactions energy: -329.147 where: short stacking energy: -144.005 Base-Backbone interact. energy: -0.451 local terms energy: -137.767504 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -454.994964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.994964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.751825 (E_RNA) where: Base-Base interactions energy: -319.381 where: short stacking energy: -134.470 Base-Backbone interact. energy: 1.588 local terms energy: -137.958273 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -431.664768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.664768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.921065 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.654 local terms energy: -130.737742 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -398.944516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.944516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.177947 (E_RNA) where: Base-Base interactions energy: -273.169 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.336 local terms energy: -125.672601 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -394.740890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.740890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814015 (E_RNA) where: Base-Base interactions energy: -279.600 where: short stacking energy: -117.396 Base-Backbone interact. energy: 0.059 local terms energy: -115.273428 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -370.077146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.077146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.283623 (E_RNA) where: Base-Base interactions energy: -259.542 where: short stacking energy: -111.611 Base-Backbone interact. energy: 0.546 local terms energy: -111.287310 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -513.347863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.347863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.492925 (E_RNA) where: Base-Base interactions energy: -359.879 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.008 local terms energy: -153.605828 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -489.730413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.730413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.899283 (E_RNA) where: Base-Base interactions energy: -339.365 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.288 local terms energy: -150.246484 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -478.987493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.149104 (E_RNA) where: Base-Base interactions energy: -327.235 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.734 local terms energy: -151.179973 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -462.514048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.514048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.750518 (E_RNA) where: Base-Base interactions energy: -332.144 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.388 local terms energy: -130.218416 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -479.978568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.978568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261818 (E_RNA) where: Base-Base interactions energy: -330.713 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.181 local terms energy: -149.367985 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -450.964917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.964917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.409889 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.281 local terms energy: -128.619353 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -431.058699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.058699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.263495 (E_RNA) where: Base-Base interactions energy: -292.716 where: short stacking energy: -124.463 Base-Backbone interact. energy: -0.440 local terms energy: -138.107643 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -412.063727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.063727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.329390 (E_RNA) where: Base-Base interactions energy: -290.046 where: short stacking energy: -125.410 Base-Backbone interact. energy: -0.295 local terms energy: -121.987950 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -392.720954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.720954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.403919 (E_RNA) where: Base-Base interactions energy: -275.589 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.103 local terms energy: -117.711941 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -369.539111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.539111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.593766 (E_RNA) where: Base-Base interactions energy: -260.724 where: short stacking energy: -95.918 Base-Backbone interact. energy: -1.247 local terms energy: -107.622260 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -509.876451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.876451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559159 (E_RNA) where: Base-Base interactions energy: -344.998 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.043 local terms energy: -165.518281 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -493.419260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.419260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.578122 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.199 local terms energy: -158.346593 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -488.285078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.004487 (E_RNA) where: Base-Base interactions energy: -338.880 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.894 local terms energy: -149.230290 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.719 (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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -462.159692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.159692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.319156 (E_RNA) where: Base-Base interactions energy: -318.586 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.255 local terms energy: -143.478401 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -460.204960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.204960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.818995 (E_RNA) where: Base-Base interactions energy: -326.396 where: short stacking energy: -130.457 Base-Backbone interact. energy: 0.076 local terms energy: -134.499305 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -448.331250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.331250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.655775 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -131.431 Base-Backbone interact. energy: -0.211 local terms energy: -134.079969 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -441.857015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.857015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.269323 (E_RNA) where: Base-Base interactions energy: -305.628 where: short stacking energy: -135.597 Base-Backbone interact. energy: -0.008 local terms energy: -136.632943 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -420.623839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.623839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.345068 (E_RNA) where: Base-Base interactions energy: -291.697 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.095 local terms energy: -129.552644 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -386.099854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.099854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285077 (E_RNA) where: Base-Base interactions energy: -259.366 where: short stacking energy: -108.630 Base-Backbone interact. energy: 0.973 local terms energy: -127.892478 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -378.844955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.844955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.154437 (E_RNA) where: Base-Base interactions energy: -263.283 where: short stacking energy: -95.774 Base-Backbone interact. energy: -1.008 local terms energy: -114.863764 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -503.329115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503365 (E_RNA) where: Base-Base interactions energy: -348.927 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.524 local terms energy: -154.052265 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -491.176680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.176680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.409442 (E_RNA) where: Base-Base interactions energy: -331.873 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.005 local terms energy: -159.531630 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -489.736194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.736194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920464 (E_RNA) where: Base-Base interactions energy: -341.658 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.092 local terms energy: -148.170203 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -472.612482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.612482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.869434 (E_RNA) where: Base-Base interactions energy: -334.796 where: short stacking energy: -137.305 Base-Backbone interact. energy: 0.192 local terms energy: -138.265585 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -456.432394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.432394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.576054 (E_RNA) where: Base-Base interactions energy: -316.098 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.353 local terms energy: -140.124941 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -437.263517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.263517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.592549 (E_RNA) where: Base-Base interactions energy: -308.436 where: short stacking energy: -138.914 Base-Backbone interact. energy: -1.108 local terms energy: -128.048713 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -409.969297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.969297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.331769 (E_RNA) where: Base-Base interactions energy: -281.941 where: short stacking energy: -113.880 Base-Backbone interact. energy: -1.372 local terms energy: -127.018867 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -416.581557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.581557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.791559 (E_RNA) where: Base-Base interactions energy: -285.225 where: short stacking energy: -113.110 Base-Backbone interact. energy: -0.750 local terms energy: -130.816927 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -377.482858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.482858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.859175 (E_RNA) where: Base-Base interactions energy: -254.237 where: short stacking energy: -106.760 Base-Backbone interact. energy: -0.980 local terms energy: -123.642415 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -372.660797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.660797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.036568 (E_RNA) where: Base-Base interactions energy: -274.236 where: short stacking energy: -103.139 Base-Backbone interact. energy: 7.283 local terms energy: -106.084388 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -510.387223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.387223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573295 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -151.112 Base-Backbone interact. energy: 0.491 local terms energy: -156.988828 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -497.796041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.796041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.029564 (E_RNA) where: Base-Base interactions energy: -351.539 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.203 local terms energy: -146.287676 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -483.336543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.505421 (E_RNA) where: Base-Base interactions energy: -334.919 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.591 local terms energy: -147.994928 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -462.033142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.033142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.381167 (E_RNA) where: Base-Base interactions energy: -315.038 where: short stacking energy: -136.391 Base-Backbone interact. energy: -1.066 local terms energy: -146.276521 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -453.689691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.689691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.735031 (E_RNA) where: Base-Base interactions energy: -313.223 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.376 local terms energy: -140.135761 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -439.423536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.061784 (E_RNA) where: Base-Base interactions energy: -297.812 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.858 local terms energy: -141.391652 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -404.372137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.372137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.419899 (E_RNA) where: Base-Base interactions energy: -272.503 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.358 local terms energy: -131.558531 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -386.937046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.937046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.583743 (E_RNA) where: Base-Base interactions energy: -273.131 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.745 local terms energy: -113.707845 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -411.338893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.338893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.493019 (E_RNA) where: Base-Base interactions energy: -281.725 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.253 local terms energy: -129.514809 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -380.541811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.694341 (E_RNA) where: Base-Base interactions energy: -255.069 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.724 local terms energy: -124.901291 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -510.346659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.346659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.765876 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.262 local terms energy: -163.809240 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -499.115821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.115821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.585112 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -149.779 Base-Backbone interact. energy: -1.137 local terms energy: -155.984776 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -477.969476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.969476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.468122 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.086 local terms energy: -154.075343 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -457.485507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.485507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.764143 (E_RNA) where: Base-Base interactions energy: -322.433 where: short stacking energy: -128.012 Base-Backbone interact. energy: -0.280 local terms energy: -135.050908 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -440.816178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.816178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.130260 (E_RNA) where: Base-Base interactions energy: -305.531 where: short stacking energy: -148.118 Base-Backbone interact. energy: 1.185 local terms energy: -139.783360 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -447.248450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.248450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.569508 (E_RNA) where: Base-Base interactions energy: -305.968 where: short stacking energy: -130.350 Base-Backbone interact. energy: -0.201 local terms energy: -141.401009 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -399.365906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.365906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.602738 (E_RNA) where: Base-Base interactions energy: -278.174 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.117 local terms energy: -121.311151 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -428.155371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.155371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.128266 (E_RNA) where: Base-Base interactions energy: -296.664 where: short stacking energy: -118.651 Base-Backbone interact. energy: 0.927 local terms energy: -133.391727 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -373.968351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.254646 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -104.291 Base-Backbone interact. energy: -0.134 local terms energy: -109.542754 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -389.380868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.423676 (E_RNA) where: Base-Base interactions energy: -270.789 where: short stacking energy: -124.096 Base-Backbone interact. energy: -0.336 local terms energy: -118.298362 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -510.821336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.838619 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.625 local terms energy: -158.707984 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -504.057148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.057148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.928077 (E_RNA) where: Base-Base interactions energy: -354.575 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.263 local terms energy: -150.090794 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -474.422893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.422893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.721242 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.419 local terms energy: -147.799066 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -473.078988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.078988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.375897 (E_RNA) where: Base-Base interactions energy: -333.357 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.118 local terms energy: -141.900823 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -462.877640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.877640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.562042 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.406 local terms energy: -148.330145 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -457.654015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.654015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.918745 (E_RNA) where: Base-Base interactions energy: -322.307 where: short stacking energy: -141.645 Base-Backbone interact. energy: 0.104 local terms energy: -135.715906 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -398.964505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.964505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.437936 (E_RNA) where: Base-Base interactions energy: -280.433 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.704 local terms energy: -118.300780 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -434.139193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.139193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.617177 (E_RNA) where: Base-Base interactions energy: -306.780 where: short stacking energy: -127.834 Base-Backbone interact. energy: 2.045 local terms energy: -129.882467 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -403.305661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.305661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.844876 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.615 local terms energy: -121.310824 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -361.719876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.719876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.993723 (E_RNA) where: Base-Base interactions energy: -251.104 where: short stacking energy: -99.105 Base-Backbone interact. energy: -1.261 local terms energy: -110.628246 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -21.950 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -507.187559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.487115 (E_RNA) where: Base-Base interactions energy: -348.297 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.095 local terms energy: -159.094540 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -512.106422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.106422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.342547 (E_RNA) where: Base-Base interactions energy: -350.654 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.138 local terms energy: -161.550647 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -468.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.301859 (E_RNA) where: Base-Base interactions energy: -316.951 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.098 local terms energy: -153.252812 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -466.020378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.020378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.551181 (E_RNA) where: Base-Base interactions energy: -310.198 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.155 local terms energy: -156.198276 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -462.921227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.063292 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.397 local terms energy: -138.345955 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -445.561493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.561493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.715029 (E_RNA) where: Base-Base interactions energy: -304.877 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.012 local terms energy: -140.826715 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -394.265576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.265576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.589037 (E_RNA) where: Base-Base interactions energy: -276.661 where: short stacking energy: -125.779 Base-Backbone interact. energy: 0.109 local terms energy: -118.037092 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -416.347419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.347419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.441010 (E_RNA) where: Base-Base interactions energy: -298.750 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.655 local terms energy: -117.036068 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -399.355919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.355919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.153713 (E_RNA) where: Base-Base interactions energy: -279.246 where: short stacking energy: -112.929 Base-Backbone interact. energy: 0.307 local terms energy: -121.213996 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -377.397653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.397653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135631 (E_RNA) where: Base-Base interactions energy: -259.599 where: short stacking energy: -106.138 Base-Backbone interact. energy: -1.439 local terms energy: -117.097816 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -513.070074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.008789 (E_RNA) where: Base-Base interactions energy: -350.997 where: short stacking energy: -156.342 Base-Backbone interact. energy: -1.546 local terms energy: -161.465720 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -508.676758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936886 (E_RNA) where: Base-Base interactions energy: -351.794 where: short stacking energy: -155.198 Base-Backbone interact. energy: 0.086 local terms energy: -157.228912 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -464.351705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.351705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.816324 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.634 local terms energy: -143.850002 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.432 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -461.222453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.222453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.759376 (E_RNA) where: Base-Base interactions energy: -315.675 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.501 local terms energy: -145.583326 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -446.293282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.293282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.489054 (E_RNA) where: Base-Base interactions energy: -306.919 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.008 local terms energy: -139.562879 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -443.685131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.685131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.221286 (E_RNA) where: Base-Base interactions energy: -300.039 where: short stacking energy: -130.908 Base-Backbone interact. energy: -0.979 local terms energy: -143.203305 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -417.177939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.177939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.731221 (E_RNA) where: Base-Base interactions energy: -279.681 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.037 local terms energy: -138.013047 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -402.231566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.231566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.638047 (E_RNA) where: Base-Base interactions energy: -294.073 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.250 local terms energy: -108.314607 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -407.953873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.953873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.285123 (E_RNA) where: Base-Base interactions energy: -277.066 where: short stacking energy: -121.056 Base-Backbone interact. energy: -0.885 local terms energy: -130.333993 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -364.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.470026 (E_RNA) where: Base-Base interactions energy: -242.880 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.158 local terms energy: -121.431654 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -498.947368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.947368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994980 (E_RNA) where: Base-Base interactions energy: -343.007 where: short stacking energy: -135.676 Base-Backbone interact. energy: -0.703 local terms energy: -155.284352 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -491.239624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.239624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.491485 (E_RNA) where: Base-Base interactions energy: -341.754 where: short stacking energy: -154.363 Base-Backbone interact. energy: 1.341 local terms energy: -151.079356 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -484.679958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.679958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094270 (E_RNA) where: Base-Base interactions energy: -326.630 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.023 local terms energy: -158.441393 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -462.575611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.575611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.652535 (E_RNA) where: Base-Base interactions energy: -322.970 where: short stacking energy: -144.973 Base-Backbone interact. energy: -1.722 local terms energy: -142.961109 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -453.144582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.144582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.376354 (E_RNA) where: Base-Base interactions energy: -310.070 where: short stacking energy: -137.895 Base-Backbone interact. energy: 0.090 local terms energy: -143.395783 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -436.165330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.165330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.261169 (E_RNA) where: Base-Base interactions energy: -297.821 where: short stacking energy: -131.980 Base-Backbone interact. energy: -1.048 local terms energy: -137.392249 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -410.832407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.832407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.388032 (E_RNA) where: Base-Base interactions energy: -286.012 where: short stacking energy: -127.461 Base-Backbone interact. energy: 1.039 local terms energy: -126.415216 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -390.820054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.820054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304360 (E_RNA) where: Base-Base interactions energy: -268.504 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.234 local terms energy: -122.566051 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -396.005273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.005273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.524800 (E_RNA) where: Base-Base interactions energy: -284.805 where: short stacking energy: -124.930 Base-Backbone interact. energy: -0.958 local terms energy: -110.762045 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -356.461982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.461982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.151467 (E_RNA) where: Base-Base interactions energy: -245.342 where: short stacking energy: -92.844 Base-Backbone interact. energy: 0.187 local terms energy: -111.996646 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -506.452939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.452939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609263 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.515 local terms energy: -155.283544 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -491.126462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.363181 (E_RNA) where: Base-Base interactions energy: -347.100 where: short stacking energy: -152.204 Base-Backbone interact. energy: 1.698 local terms energy: -145.962010 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -504.940377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.940377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.951470 (E_RNA) where: Base-Base interactions energy: -347.282 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.256 local terms energy: -157.412709 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -486.584387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.505710 (E_RNA) where: Base-Base interactions energy: -342.251 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.384 local terms energy: -145.871103 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -450.075601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.075601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.184904 (E_RNA) where: Base-Base interactions energy: -313.022 where: short stacking energy: -128.211 Base-Backbone interact. energy: -0.136 local terms energy: -137.026336 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -423.990497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.134804 (E_RNA) where: Base-Base interactions energy: -297.531 where: short stacking energy: -133.328 Base-Backbone interact. energy: 0.613 local terms energy: -127.217076 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -417.938979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.938979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.379633 (E_RNA) where: Base-Base interactions energy: -292.654 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.792 local terms energy: -124.934443 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -392.396535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.396535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.586613 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.019 local terms energy: -122.332213 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -374.286150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.916609 (E_RNA) where: Base-Base interactions energy: -254.731 where: short stacking energy: -108.381 Base-Backbone interact. energy: 0.076 local terms energy: -120.262124 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -376.587191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.587191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.997872 (E_RNA) where: Base-Base interactions energy: -261.376 where: short stacking energy: -103.932 Base-Backbone interact. energy: 0.970 local terms energy: -116.591207 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -512.142316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.609157 (E_RNA) where: Base-Base interactions energy: -352.741 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.027 local terms energy: -159.840907 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -498.249355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.249355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709943 (E_RNA) where: Base-Base interactions energy: -347.879 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.516 local terms energy: -150.315327 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -495.257715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.257715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.397393 (E_RNA) where: Base-Base interactions energy: -344.486 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.120 local terms energy: -150.791868 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -455.984248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.984248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.491444 (E_RNA) where: Base-Base interactions energy: -310.343 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.370 local terms energy: -147.778293 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -417.396488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.396488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.598230 (E_RNA) where: Base-Base interactions energy: -286.680 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.476 local terms energy: -130.442575 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -433.417026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.417026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.700799 (E_RNA) where: Base-Base interactions energy: -301.067 where: short stacking energy: -124.122 Base-Backbone interact. energy: -0.387 local terms energy: -132.246248 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -403.856559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.856559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.237364 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -117.331 Base-Backbone interact. energy: -0.195 local terms energy: -131.424435 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -394.713476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.713476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.169298 (E_RNA) where: Base-Base interactions energy: -275.838 where: short stacking energy: -117.838 Base-Backbone interact. energy: 0.508 local terms energy: -119.839676 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -397.512245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.512245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.254337 (E_RNA) where: Base-Base interactions energy: -271.019 where: short stacking energy: -116.089 Base-Backbone interact. energy: -0.374 local terms energy: -126.861228 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -385.139917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.139917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.581742 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.104 local terms energy: -126.263928 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -521.078060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.078060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.382922 (E_RNA) where: Base-Base interactions energy: -357.261 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.188 local terms energy: -163.933354 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -524.428724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.428724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.634523 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.950 local terms energy: -161.708807 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -477.962764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.962764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389248 (E_RNA) where: Base-Base interactions energy: -332.917 where: short stacking energy: -139.352 Base-Backbone interact. energy: 0.561 local terms energy: -146.033005 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -474.097262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.097262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.914806 (E_RNA) where: Base-Base interactions energy: -328.496 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.280 local terms energy: -149.138968 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -43.289 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -419.573903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.573903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.674908 (E_RNA) where: Base-Base interactions energy: -287.901 where: short stacking energy: -123.139 Base-Backbone interact. energy: -1.247 local terms energy: -130.526981 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -440.388662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.090521 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -130.489 Base-Backbone interact. energy: 0.320 local terms energy: -135.611590 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -386.743930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.743930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.508510 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -108.079 Base-Backbone interact. energy: 0.094 local terms energy: -126.237386 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -384.601609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.036274 (E_RNA) where: Base-Base interactions energy: -259.182 where: short stacking energy: -105.671 Base-Backbone interact. energy: 1.573 local terms energy: -127.427033 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -369.414795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.414795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.632115 (E_RNA) where: Base-Base interactions energy: -250.230 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.277 local terms energy: -119.125259 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -381.265961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.723996 (E_RNA) where: Base-Base interactions energy: -263.212 where: short stacking energy: -98.732 Base-Backbone interact. energy: -0.534 local terms energy: -117.978211 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -509.229492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.229492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.399234 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.251 local terms energy: -161.973105 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -504.023292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.023292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436726 (E_RNA) where: Base-Base interactions energy: -353.584 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.167 local terms energy: -150.685898 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -483.643994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.643994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.515455 (E_RNA) where: Base-Base interactions energy: -347.737 where: short stacking energy: -150.500 Base-Backbone interact. energy: -2.245 local terms energy: -138.533423 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -466.744729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.772790 (E_RNA) where: Base-Base interactions energy: -318.265 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.493 local terms energy: -148.014901 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -451.864819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.864819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578781 (E_RNA) where: Base-Base interactions energy: -303.764 where: short stacking energy: -131.112 Base-Backbone interact. energy: 0.762 local terms energy: -149.577092 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -431.375825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.375825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.610643 (E_RNA) where: Base-Base interactions energy: -300.742 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.889 local terms energy: -129.979800 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -413.950670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.950670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.452856 (E_RNA) where: Base-Base interactions energy: -275.227 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.227 local terms energy: -138.998919 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -382.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.891853 (E_RNA) where: Base-Base interactions energy: -259.609 where: short stacking energy: -115.065 Base-Backbone interact. energy: 0.009 local terms energy: -123.291292 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -381.077443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.077443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.407619 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.524 local terms energy: -122.199038 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -376.431797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.431797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.652258 (E_RNA) where: Base-Base interactions energy: -261.305 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.439 local terms energy: -114.909019 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -502.884698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.884698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.189070 (E_RNA) where: Base-Base interactions energy: -357.136 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.796 local terms energy: -145.257092 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -504.685912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.685912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.794855 (E_RNA) where: Base-Base interactions energy: -345.912 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.768 local terms energy: -158.115486 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -488.447541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.447541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.038423 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -151.201 Base-Backbone interact. energy: -1.521 local terms energy: -158.887320 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -455.315849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.315849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.716501 (E_RNA) where: Base-Base interactions energy: -315.714 where: short stacking energy: -155.407 Base-Backbone interact. energy: 0.636 local terms energy: -140.638461 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -450.160372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.160372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653188 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.095 local terms energy: -137.528967 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -431.817441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.817441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.963041 (E_RNA) where: Base-Base interactions energy: -300.781 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.307 local terms energy: -130.875843 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -422.533285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.533285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.774672 (E_RNA) where: Base-Base interactions energy: -285.241 where: short stacking energy: -121.980 Base-Backbone interact. energy: -0.291 local terms energy: -137.242660 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -382.720763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.720763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.303352 (E_RNA) where: Base-Base interactions energy: -266.701 where: short stacking energy: -109.447 Base-Backbone interact. energy: -0.607 local terms energy: -115.994759 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -385.478095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.478095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.056690 (E_RNA) where: Base-Base interactions energy: -258.861 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.266 local terms energy: -126.928991 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -376.638223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.638223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.352508 (E_RNA) where: Base-Base interactions energy: -265.810 where: short stacking energy: -109.087 Base-Backbone interact. energy: -1.016 local terms energy: -110.526386 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -503.323545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.323545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.554270 (E_RNA) where: Base-Base interactions energy: -350.074 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.283 local terms energy: -153.197870 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -497.953249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.953249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.136581 (E_RNA) where: Base-Base interactions energy: -348.688 where: short stacking energy: -149.936 Base-Backbone interact. energy: -1.377 local terms energy: -148.071403 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -475.878684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.254147 (E_RNA) where: Base-Base interactions energy: -325.790 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.040 local terms energy: -150.423586 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -475.932573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.932573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.598975 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.686 local terms energy: -147.265018 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -44.070 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: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -424.257456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.257456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.441083 (E_RNA) where: Base-Base interactions energy: -288.805 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.117 local terms energy: -135.518428 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -454.585770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.585770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.161871 (E_RNA) where: Base-Base interactions energy: -317.289 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.937 local terms energy: -136.936350 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -411.776474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.776474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.850505 (E_RNA) where: Base-Base interactions energy: -288.736 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.332 local terms energy: -122.782593 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -396.122078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.122078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.609528 (E_RNA) where: Base-Base interactions energy: -280.751 where: short stacking energy: -114.549 Base-Backbone interact. energy: 1.421 local terms energy: -117.279230 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -396.073175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.073175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305333 (E_RNA) where: Base-Base interactions energy: -285.602 where: short stacking energy: -122.061 Base-Backbone interact. energy: -0.117 local terms energy: -110.587131 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -372.916012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.916012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.398601 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.284 local terms energy: -128.255415 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -25.003 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -492.955318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.955318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.501516 (E_RNA) where: Base-Base interactions energy: -340.945 where: short stacking energy: -154.682 Base-Backbone interact. energy: 0.173 local terms energy: -152.729381 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -493.168084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963703 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -148.414 Base-Backbone interact. energy: 0.473 local terms energy: -156.358068 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 1.796 (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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -464.716353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.716353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163662 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.753 local terms energy: -157.734589 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -457.112415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.112415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.434781 (E_RNA) where: Base-Base interactions energy: -315.920 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.143 local terms energy: -145.371885 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -37.310 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -421.814356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.814356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.981322 (E_RNA) where: Base-Base interactions energy: -288.344 where: short stacking energy: -120.843 Base-Backbone interact. energy: -1.053 local terms energy: -132.584187 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -412.842687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.842687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.173207 (E_RNA) where: Base-Base interactions energy: -281.802 where: short stacking energy: -124.139 Base-Backbone interact. energy: 0.923 local terms energy: -132.293538 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -374.396931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.396931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.547476 (E_RNA) where: Base-Base interactions energy: -246.234 where: short stacking energy: -105.474 Base-Backbone interact. energy: 1.733 local terms energy: -130.045745 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -386.670467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.670467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.210638 (E_RNA) where: Base-Base interactions energy: -269.732 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.017 local terms energy: -117.461122 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -379.607926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.607926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.037982 (E_RNA) where: Base-Base interactions energy: -269.444 where: short stacking energy: -102.909 Base-Backbone interact. energy: -0.950 local terms energy: -109.643601 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -361.921810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.921810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.109393 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.156 local terms energy: -100.032483 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -503.253818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.253818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.414416 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.160 local terms energy: -160.199495 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -495.562132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.010911 (E_RNA) where: Base-Base interactions energy: -352.319 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.162 local terms energy: -143.529640 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -467.268281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.268281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.381443 (E_RNA) where: Base-Base interactions energy: -323.210 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.125 local terms energy: -147.046150 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 3.113 (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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -461.336680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.336680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.876252 (E_RNA) where: Base-Base interactions energy: -322.419 where: short stacking energy: -141.387 Base-Backbone interact. energy: -1.408 local terms energy: -138.048685 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -432.197587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.197587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.383736 (E_RNA) where: Base-Base interactions energy: -303.370 where: short stacking energy: -134.239 Base-Backbone interact. energy: -1.345 local terms energy: -127.668663 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -401.546399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.546399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.065117 (E_RNA) where: Base-Base interactions energy: -281.042 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.358 local terms energy: -120.665096 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -400.973246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.973246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.249004 (E_RNA) where: Base-Base interactions energy: -278.321 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.677 local terms energy: -122.250587 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -372.568982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.568982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.663813 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.539 local terms energy: -124.413878 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -384.557666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.557666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699595 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.190 local terms energy: -123.184211 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -381.890093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.890093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.278953 (E_RNA) where: Base-Base interactions energy: -260.150 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.097 local terms energy: -122.032392 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -504.229053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.229053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.710710 (E_RNA) where: Base-Base interactions energy: -342.831 where: short stacking energy: -162.678 Base-Backbone interact. energy: 1.982 local terms energy: -165.861119 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -494.941002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019286 (E_RNA) where: Base-Base interactions energy: -346.311 where: short stacking energy: -155.944 Base-Backbone interact. energy: -1.161 local terms energy: -147.547841 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -481.349752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.349752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.201938 (E_RNA) where: Base-Base interactions energy: -337.699 where: short stacking energy: -152.651 Base-Backbone interact. energy: -1.927 local terms energy: -145.575670 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -466.563681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.563681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602635 (E_RNA) where: Base-Base interactions energy: -317.991 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.242 local terms energy: -148.369055 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -432.178450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.178450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.579778 (E_RNA) where: Base-Base interactions energy: -297.078 where: short stacking energy: -126.573 Base-Backbone interact. energy: -0.224 local terms energy: -135.277813 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -405.310168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.310168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.781196 (E_RNA) where: Base-Base interactions energy: -271.942 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.798 local terms energy: -133.041485 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -399.176263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.176263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.333552 (E_RNA) where: Base-Base interactions energy: -284.557 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.136 local terms energy: -114.640667 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -398.837200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.837200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.930737 (E_RNA) where: Base-Base interactions energy: -282.852 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.237 local terms energy: -115.841604 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -388.082474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.082474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.789729 (E_RNA) where: Base-Base interactions energy: -279.873 where: short stacking energy: -117.453 Base-Backbone interact. energy: -0.109 local terms energy: -108.807570 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -368.308950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.308950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.741189 (E_RNA) where: Base-Base interactions energy: -262.635 where: short stacking energy: -113.761 Base-Backbone interact. energy: -1.668 local terms energy: -104.438567 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -507.011771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.011771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.352578 (E_RNA) where: Base-Base interactions energy: -352.126 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.965 local terms energy: -156.261713 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -491.077924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.077924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.481633 (E_RNA) where: Base-Base interactions energy: -345.077 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.795 local terms energy: -145.610105 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -470.498717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.498717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079153 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -139.879 Base-Backbone interact. energy: 1.999 local terms energy: -135.003596 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -465.006292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.006292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.843584 (E_RNA) where: Base-Base interactions energy: -320.110 where: short stacking energy: -140.649 Base-Backbone interact. energy: 2.337 local terms energy: -151.071311 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -44.466 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -441.561258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.561258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.975870 (E_RNA) where: Base-Base interactions energy: -299.114 where: short stacking energy: -134.785 Base-Backbone interact. energy: 1.583 local terms energy: -144.445753 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -412.243056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.243056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.406888 (E_RNA) where: Base-Base interactions energy: -285.032 where: short stacking energy: -122.468 Base-Backbone interact. energy: -1.190 local terms energy: -126.184011 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -419.207003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.207003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.440198 (E_RNA) where: Base-Base interactions energy: -283.273 where: short stacking energy: -124.141 Base-Backbone interact. energy: -0.532 local terms energy: -135.635619 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -382.422199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.422199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.752570 (E_RNA) where: Base-Base interactions energy: -260.732 where: short stacking energy: -105.236 Base-Backbone interact. energy: 0.504 local terms energy: -122.525271 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -390.315352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.315352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492254 (E_RNA) where: Base-Base interactions energy: -270.059 where: short stacking energy: -109.802 Base-Backbone interact. energy: 1.379 local terms energy: -121.813208 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -384.607088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.607088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.194639 (E_RNA) where: Base-Base interactions energy: -265.955 where: short stacking energy: -118.411 Base-Backbone interact. energy: 0.934 local terms energy: -120.173194 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.588 (S_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: 393 Temperature: 0.900000 Total energy: -503.826588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.826588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020643 (E_RNA) where: Base-Base interactions energy: -345.940 where: short stacking energy: -151.906 Base-Backbone interact. energy: 1.360 local terms energy: -161.441144 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -494.128839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.816798 (E_RNA) where: Base-Base interactions energy: -333.506 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.616 local terms energy: -160.694860 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -467.687472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.687472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.073090 (E_RNA) where: Base-Base interactions energy: -331.943 where: short stacking energy: -138.855 Base-Backbone interact. energy: -0.526 local terms energy: -135.603906 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -470.445034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.445034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434398 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.284 local terms energy: -157.310130 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 2.989 (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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -424.677233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.677233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.124578 (E_RNA) where: Base-Base interactions energy: -294.379 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.208 local terms energy: -130.537903 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -419.385662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.385662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.892979 (E_RNA) where: Base-Base interactions energy: -284.711 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.207 local terms energy: -134.974993 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -395.578717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.578717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.858475 (E_RNA) where: Base-Base interactions energy: -271.775 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.461 local terms energy: -123.622486 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -390.667869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.667869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.749113 (E_RNA) where: Base-Base interactions energy: -269.400 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.786 local terms energy: -120.562922 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -391.461726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.461726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.130444 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.146 local terms energy: -121.081344 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -380.976824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.976824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.140914 (E_RNA) where: Base-Base interactions energy: -269.776 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.284 local terms energy: -111.081346 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -515.267954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.267954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.378706 (E_RNA) where: Base-Base interactions energy: -360.715 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.029 local terms energy: -154.634835 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -491.539843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.539843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.275722 (E_RNA) where: Base-Base interactions energy: -338.566 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.161 local terms energy: -154.549001 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -480.910201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.910201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802936 (E_RNA) where: Base-Base interactions energy: -339.261 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.465 local terms energy: -143.076898 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -454.068494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.068494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.908258 (E_RNA) where: Base-Base interactions energy: -321.666 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.031 local terms energy: -133.211106 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -438.839391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.839391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.154569 (E_RNA) where: Base-Base interactions energy: -302.683 where: short stacking energy: -132.661 Base-Backbone interact. energy: -1.412 local terms energy: -135.058883 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -439.846180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.846180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.921026 (E_RNA) where: Base-Base interactions energy: -311.752 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.195 local terms energy: -128.974537 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -444.558536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.558536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.901867 (E_RNA) where: Base-Base interactions energy: -308.642 where: short stacking energy: -138.766 Base-Backbone interact. energy: 0.526 local terms energy: -136.786038 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -430.325817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.325817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.212335 (E_RNA) where: Base-Base interactions energy: -299.991 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.563 local terms energy: -130.659276 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -365.610524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.610524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.832517 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -101.745 Base-Backbone interact. energy: -1.237 local terms energy: -100.910292 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -378.309964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.309964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.372623 (E_RNA) where: Base-Base interactions energy: -261.946 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.085 local terms energy: -116.341567 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -510.039297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.039297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.566387 (E_RNA) where: Base-Base interactions energy: -357.819 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.950 local terms energy: -151.797697 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -491.810056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.810056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.591388 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -155.957 Base-Backbone interact. energy: -1.119 local terms energy: -153.532925 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -45.798 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -485.982034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.987694 (E_RNA) where: Base-Base interactions energy: -343.788 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.155 local terms energy: -142.044594 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -448.754694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.754694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.059568 (E_RNA) where: Base-Base interactions energy: -311.109 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.213 local terms energy: -137.737083 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -455.287594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.287594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.669648 (E_RNA) where: Base-Base interactions energy: -321.255 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.469 local terms energy: -133.945932 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -35.265 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -454.807500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.807500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.327834 (E_RNA) where: Base-Base interactions energy: -317.602 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.064 local terms energy: -137.661701 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -432.288873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.288873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.421012 (E_RNA) where: Base-Base interactions energy: -307.326 where: short stacking energy: -136.263 Base-Backbone interact. energy: 0.763 local terms energy: -125.857409 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -394.737469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.737469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.166258 (E_RNA) where: Base-Base interactions energy: -269.259 where: short stacking energy: -107.426 Base-Backbone interact. energy: -1.014 local terms energy: -124.893170 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -401.467653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.467653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.835124 (E_RNA) where: Base-Base interactions energy: -280.892 where: short stacking energy: -119.839 Base-Backbone interact. energy: 0.176 local terms energy: -121.119730 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -379.672830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.142252 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -102.545 Base-Backbone interact. energy: -0.583 local terms energy: -115.856008 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -511.283684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.283684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.746970 (E_RNA) where: Base-Base interactions energy: -363.922 where: short stacking energy: -161.947 Base-Backbone interact. energy: 0.344 local terms energy: -148.168869 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -502.911394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.911394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.269410 (E_RNA) where: Base-Base interactions energy: -344.713 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.283 local terms energy: -160.272759 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -465.802140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.229634 (E_RNA) where: Base-Base interactions energy: -321.259 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.040 local terms energy: -144.930799 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -471.880722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.880722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.199617 (E_RNA) where: Base-Base interactions energy: -329.695 where: short stacking energy: -136.375 Base-Backbone interact. energy: 0.154 local terms energy: -142.659010 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -463.941688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.941688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.378100 (E_RNA) where: Base-Base interactions energy: -319.762 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.005 local terms energy: -144.610558 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -441.440972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.440972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.553868 (E_RNA) where: Base-Base interactions energy: -305.283 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.055 local terms energy: -136.215881 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -429.944678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.944678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.077613 (E_RNA) where: Base-Base interactions energy: -289.757 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.021 local terms energy: -140.298967 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -397.266106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.266106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.535262 (E_RNA) where: Base-Base interactions energy: -279.314 where: short stacking energy: -121.041 Base-Backbone interact. energy: 0.874 local terms energy: -119.095327 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -374.997597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.997597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.305579 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -105.379 Base-Backbone interact. energy: 1.315 local terms energy: -114.472438 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -383.764251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.764251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.918246 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -119.989 Base-Backbone interact. energy: -0.360 local terms energy: -119.869543 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -517.485437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.091139 (E_RNA) where: Base-Base interactions energy: -351.846 where: short stacking energy: -154.826 Base-Backbone interact. energy: -1.119 local terms energy: -165.125790 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -499.336003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.336003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.035641 (E_RNA) where: Base-Base interactions energy: -348.612 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.175 local terms energy: -152.248456 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -450.609220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.609220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.036659 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -139.298 Base-Backbone interact. energy: -0.542 local terms energy: -135.107980 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -468.287980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.287980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360641 (E_RNA) where: Base-Base interactions energy: -325.375 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.522 local terms energy: -142.464130 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -463.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.612098 (E_RNA) where: Base-Base interactions energy: -328.087 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.524 local terms energy: -135.001525 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -435.746285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.746285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.425204 (E_RNA) where: Base-Base interactions energy: -301.164 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.198 local terms energy: -135.063427 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.679 (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: 397 Temperature: 1.200000 Total energy: -433.907932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.907932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.746626 (E_RNA) where: Base-Base interactions energy: -303.532 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.009 local terms energy: -131.205451 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -40.029 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -397.767657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.767657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.283948 (E_RNA) where: Base-Base interactions energy: -279.364 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.604 local terms energy: -118.316251 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -385.997917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.028052 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.279 local terms energy: -120.897355 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -373.751043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.751043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.288772 (E_RNA) where: Base-Base interactions energy: -254.885 where: short stacking energy: -103.079 Base-Backbone interact. energy: -1.519 local terms energy: -117.884967 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -498.838295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.341252 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.303 local terms energy: -163.016043 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -501.791342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.791342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.442229 (E_RNA) where: Base-Base interactions energy: -358.355 where: short stacking energy: -145.307 Base-Backbone interact. energy: 0.571 local terms energy: -144.657867 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -494.607558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.607558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.946517 (E_RNA) where: Base-Base interactions energy: -354.505 where: short stacking energy: -143.821 Base-Backbone interact. energy: -1.400 local terms energy: -139.041470 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -450.180751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.180751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.396680 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -125.867 Base-Backbone interact. energy: -2.268 local terms energy: -132.741459 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -471.440122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.440122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.675963 (E_RNA) where: Base-Base interactions energy: -331.379 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.041 local terms energy: -140.256536 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -444.725157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.725157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.804319 (E_RNA) where: Base-Base interactions energy: -304.069 where: short stacking energy: -134.548 Base-Backbone interact. energy: -1.320 local terms energy: -139.415798 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -438.933960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.933960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.728696 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -124.235 Base-Backbone interact. energy: -0.864 local terms energy: -120.634299 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -420.574383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.574383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.390462 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.665 local terms energy: -126.986829 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -388.341604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.341604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.706442 (E_RNA) where: Base-Base interactions energy: -255.191 where: short stacking energy: -110.490 Base-Backbone interact. energy: -1.135 local terms energy: -132.379726 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -404.034896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.034896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.623490 (E_RNA) where: Base-Base interactions energy: -281.099 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.364 local terms energy: -123.160194 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -503.625074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.625074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632113 (E_RNA) where: Base-Base interactions energy: -338.390 where: short stacking energy: -153.195 Base-Backbone interact. energy: -1.341 local terms energy: -166.901211 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -498.225515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.225515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.417686 (E_RNA) where: Base-Base interactions energy: -339.883 where: short stacking energy: -135.205 Base-Backbone interact. energy: -1.414 local terms energy: -157.120454 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -489.179013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.179013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335425 (E_RNA) where: Base-Base interactions energy: -333.242 where: short stacking energy: -150.854 Base-Backbone interact. energy: 0.424 local terms energy: -156.518058 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -446.518296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.664518 (E_RNA) where: Base-Base interactions energy: -312.130 where: short stacking energy: -123.898 Base-Backbone interact. energy: -1.234 local terms energy: -133.299977 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -461.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.105096 (E_RNA) where: Base-Base interactions energy: -311.015 where: short stacking energy: -140.386 Base-Backbone interact. energy: 0.331 local terms energy: -151.421214 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -446.596930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.800222 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.191 local terms energy: -143.243102 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -448.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.384713 (E_RNA) where: Base-Base interactions energy: -316.412 where: short stacking energy: -134.741 Base-Backbone interact. energy: -1.272 local terms energy: -131.700838 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -39.137 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -434.699555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.699555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.784567 (E_RNA) where: Base-Base interactions energy: -295.372 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.129 local terms energy: -139.283542 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -379.297055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.297055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.495632 (E_RNA) where: Base-Base interactions energy: -244.546 where: short stacking energy: -105.408 Base-Backbone interact. energy: 1.009 local terms energy: -135.958587 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -418.190559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.190559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.702515 (E_RNA) where: Base-Base interactions energy: -290.679 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.637 local terms energy: -127.385877 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -518.174848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.174848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.280466 (E_RNA) where: Base-Base interactions energy: -358.988 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.730 local terms energy: -158.562812 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -495.509531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.509531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.028717 (E_RNA) where: Base-Base interactions energy: -347.362 where: short stacking energy: -162.471 Base-Backbone interact. energy: 0.915 local terms energy: -152.581238 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -477.506548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.140352 (E_RNA) where: Base-Base interactions energy: -326.557 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.747 local terms energy: -150.836208 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -470.902897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.902897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.320205 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.019 local terms energy: -135.631749 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -455.079611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.079611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.080627 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.184 local terms energy: -132.106427 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -443.422658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.422658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.519218 (E_RNA) where: Base-Base interactions energy: -311.877 where: short stacking energy: -129.539 Base-Backbone interact. energy: 0.445 local terms energy: -132.086600 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -447.292923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.292923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.928360 (E_RNA) where: Base-Base interactions energy: -311.950 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.350 local terms energy: -135.628194 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -420.019731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.019731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.351529 (E_RNA) where: Base-Base interactions energy: -292.167 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.084 local terms energy: -128.101337 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -431.025614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.025614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.588086 (E_RNA) where: Base-Base interactions energy: -308.960 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.265 local terms energy: -122.363173 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -361.032076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.032076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.112402 (E_RNA) where: Base-Base interactions energy: -245.439 where: short stacking energy: -88.468 Base-Backbone interact. energy: -1.444 local terms energy: -114.228915 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -512.963537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.963537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.535664 (E_RNA) where: Base-Base interactions energy: -356.965 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.483 local terms energy: -156.087818 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.262 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -485.027322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.027322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.054436 (E_RNA) where: Base-Base interactions energy: -342.172 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.833 local terms energy: -146.049070 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -467.239864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.589001 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.512 local terms energy: -143.805998 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -473.299560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.299560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.423771 (E_RNA) where: Base-Base interactions energy: -334.792 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.138 local terms energy: -138.494008 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -425.445962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.445962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.863955 (E_RNA) where: Base-Base interactions energy: -288.906 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.429 local terms energy: -136.528251 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -450.160502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.160502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.473293 (E_RNA) where: Base-Base interactions energy: -321.519 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.457 local terms energy: -128.497121 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -445.829165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.829165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895280 (E_RNA) where: Base-Base interactions energy: -310.646 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.814 local terms energy: -134.434751 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -412.122870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.122870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.680635 (E_RNA) where: Base-Base interactions energy: -280.364 where: short stacking energy: -125.847 Base-Backbone interact. energy: -1.010 local terms energy: -131.306731 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -37.290 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -387.271511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.271511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.665048 (E_RNA) where: Base-Base interactions energy: -265.168 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.944 local terms energy: -121.552473 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -369.752653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.752653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.907963 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.433 local terms energy: -113.014797 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -511.990476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.990476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.415536 (E_RNA) where: Base-Base interactions energy: -356.263 where: short stacking energy: -157.394 Base-Backbone interact. energy: 2.018 local terms energy: -158.171141 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -495.099554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.806017 (E_RNA) where: Base-Base interactions energy: -332.146 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.093 local terms energy: -165.567018 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.891 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -470.868321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.868321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.186173 (E_RNA) where: Base-Base interactions energy: -326.362 where: short stacking energy: -144.831 Base-Backbone interact. energy: 1.167 local terms energy: -145.991322 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -478.892156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.892156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.402134 (E_RNA) where: Base-Base interactions energy: -337.232 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.279 local terms energy: -141.890803 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -476.665577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.665577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.170453 (E_RNA) where: Base-Base interactions energy: -338.601 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.258 local terms energy: -138.311142 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -420.455518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.455518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.777171 (E_RNA) where: Base-Base interactions energy: -296.026 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.660 local terms energy: -124.090695 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -445.954524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.954524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.415762 (E_RNA) where: Base-Base interactions energy: -313.186 where: short stacking energy: -133.587 Base-Backbone interact. energy: 1.604 local terms energy: -134.833864 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -448.310573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.310573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.695594 (E_RNA) where: Base-Base interactions energy: -300.437 where: short stacking energy: -152.449 Base-Backbone interact. energy: -1.089 local terms energy: -147.170246 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -394.885154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.885154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.345144 (E_RNA) where: Base-Base interactions energy: -275.303 where: short stacking energy: -112.987 Base-Backbone interact. energy: 0.865 local terms energy: -120.906865 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -356.435778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.435778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.014677 (E_RNA) where: Base-Base interactions energy: -242.887 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.705 local terms energy: -113.423006 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -510.008351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.008351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077808 (E_RNA) where: Base-Base interactions energy: -355.873 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.718 local terms energy: -153.486764 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -495.037713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.037713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.435246 (E_RNA) where: Base-Base interactions energy: -350.141 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.124 local terms energy: -145.169737 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -484.725287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.725287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140599 (E_RNA) where: Base-Base interactions energy: -333.292 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.009 local terms energy: -153.839942 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -489.397368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.397368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.586029 (E_RNA) where: Base-Base interactions energy: -349.254 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.377 local terms energy: -139.955367 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -466.153916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.153916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.288101 (E_RNA) where: Base-Base interactions energy: -331.049 where: short stacking energy: -140.796 Base-Backbone interact. energy: 0.033 local terms energy: -135.272999 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -445.700627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.700627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905805 (E_RNA) where: Base-Base interactions energy: -309.555 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.964 local terms energy: -135.387164 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -386.752739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.752739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.844737 (E_RNA) where: Base-Base interactions energy: -263.503 where: short stacking energy: -107.243 Base-Backbone interact. energy: 0.955 local terms energy: -124.296770 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -387.083774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.083774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.906290 (E_RNA) where: Base-Base interactions energy: -269.185 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.239 local terms energy: -118.482287 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -413.362094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.362094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.762462 (E_RNA) where: Base-Base interactions energy: -285.360 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.811 local terms energy: -127.591396 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -357.834261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.834261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.304260 (E_RNA) where: Base-Base interactions energy: -238.419 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.191 local terms energy: -119.693991 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -494.777824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.777824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036231 (E_RNA) where: Base-Base interactions energy: -347.055 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.039 local terms energy: -147.942849 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -498.497840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.497840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107497 (E_RNA) where: Base-Base interactions energy: -355.172 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.946 local terms energy: -142.988799 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -490.826764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.826764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.217522 (E_RNA) where: Base-Base interactions energy: -346.655 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.222 local terms energy: -144.340933 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -484.744231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922857 (E_RNA) where: Base-Base interactions energy: -334.312 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.104 local terms energy: -152.506840 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -448.357979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.357979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.440554 (E_RNA) where: Base-Base interactions energy: -307.597 where: short stacking energy: -129.398 Base-Backbone interact. energy: -0.200 local terms energy: -141.643512 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -34.539 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -457.655517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.655517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.117821 (E_RNA) where: Base-Base interactions energy: -328.626 where: short stacking energy: -134.395 Base-Backbone interact. energy: 0.969 local terms energy: -130.461530 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -419.018005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.018005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339066 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.765 local terms energy: -128.197748 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -378.761296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.761296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.577985 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.144 local terms energy: -118.020717 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -392.730440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.730440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.404158 (E_RNA) where: Base-Base interactions energy: -268.853 where: short stacking energy: -116.398 Base-Backbone interact. energy: -0.084 local terms energy: -124.466763 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -375.113724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.113724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.728399 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -108.489 Base-Backbone interact. energy: -0.217 local terms energy: -118.160811 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -490.069273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.069273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.477039 (E_RNA) where: Base-Base interactions energy: -333.907 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.204 local terms energy: -156.366256 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -507.545705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.545705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.941335 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -149.314 Base-Backbone interact. energy: -1.307 local terms energy: -147.134735 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -490.127177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.689401 (E_RNA) where: Base-Base interactions energy: -341.761 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.288 local terms energy: -148.641063 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -490.406336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.406336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624983 (E_RNA) where: Base-Base interactions energy: -341.709 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.488 local terms energy: -148.427482 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -453.643411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.643411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.946445 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -129.648 Base-Backbone interact. energy: -1.403 local terms energy: -126.829491 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -447.556378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.556378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.636906 (E_RNA) where: Base-Base interactions energy: -318.228 where: short stacking energy: -137.875 Base-Backbone interact. energy: 2.906 local terms energy: -132.315497 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -390.838063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.905804 (E_RNA) where: Base-Base interactions energy: -271.970 where: short stacking energy: -116.551 Base-Backbone interact. energy: 1.601 local terms energy: -120.537233 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -398.582905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.582905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.905287 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.564 local terms energy: -123.054582 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -377.055218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.055218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.737373 (E_RNA) where: Base-Base interactions energy: -259.997 where: short stacking energy: -107.172 Base-Backbone interact. energy: -1.428 local terms energy: -116.312869 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.682 (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: 405 Temperature: 1.350000 Total energy: -366.299126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.299126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.613679 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -95.182 Base-Backbone interact. energy: 1.262 local terms energy: -121.223749 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -511.962665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.962665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.058318 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.457 local terms energy: -153.200535 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -495.621636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.621636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765482 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -146.101 Base-Backbone interact. energy: 0.356 local terms energy: -149.978037 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -493.261715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.653928 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.005 local terms energy: -144.686276 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -471.570765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.570765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.240342 (E_RNA) where: Base-Base interactions energy: -322.212 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.009 local terms energy: -150.019789 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -453.791940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.791940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.979792 (E_RNA) where: Base-Base interactions energy: -315.131 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.030 local terms energy: -138.818677 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -444.288645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.288645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.603831 (E_RNA) where: Base-Base interactions energy: -305.036 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.290 local terms energy: -139.277351 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -411.159677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.159677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.530824 (E_RNA) where: Base-Base interactions energy: -294.443 where: short stacking energy: -114.815 Base-Backbone interact. energy: -0.287 local terms energy: -116.800958 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -402.202939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.202939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.393757 (E_RNA) where: Base-Base interactions energy: -280.587 where: short stacking energy: -112.758 Base-Backbone interact. energy: 0.349 local terms energy: -123.155940 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -404.211484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.211484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.236399 (E_RNA) where: Base-Base interactions energy: -281.543 where: short stacking energy: -117.154 Base-Backbone interact. energy: -1.195 local terms energy: -121.499090 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -376.037850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.037850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.192646 (E_RNA) where: Base-Base interactions energy: -263.264 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.488 local terms energy: -112.440750 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -507.757574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.757574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.768788 (E_RNA) where: Base-Base interactions energy: -352.535 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.061 local terms energy: -155.172534 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -507.934755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.594381 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -151.308 Base-Backbone interact. energy: 0.471 local terms energy: -148.601901 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -486.621258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.621258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.960456 (E_RNA) where: Base-Base interactions energy: -338.228 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.086 local terms energy: -148.646602 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -476.328243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.645054 (E_RNA) where: Base-Base interactions energy: -324.915 where: short stacking energy: -134.713 Base-Backbone interact. energy: -0.343 local terms energy: -151.387432 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -445.314219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.314219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.756514 (E_RNA) where: Base-Base interactions energy: -310.987 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.079 local terms energy: -134.690183 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -451.235254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.235254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.394588 (E_RNA) where: Base-Base interactions energy: -312.251 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.479 local terms energy: -138.664497 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -395.698196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.698196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.884312 (E_RNA) where: Base-Base interactions energy: -278.185 where: short stacking energy: -119.410 Base-Backbone interact. energy: -1.360 local terms energy: -116.339371 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -383.755691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.755691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.850572 (E_RNA) where: Base-Base interactions energy: -252.803 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.163 local terms energy: -130.884163 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -381.660875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.099736 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.334 local terms energy: -115.562010 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -384.416275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.416275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.817760 (E_RNA) where: Base-Base interactions energy: -274.319 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.333 local terms energy: -110.166301 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -503.351647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.351647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.707325 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.071 local terms energy: -158.297036 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -513.566820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.566820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.904402 (E_RNA) where: Base-Base interactions energy: -355.368 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.514 local terms energy: -158.022493 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -504.296255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.296255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395644 (E_RNA) where: Base-Base interactions energy: -346.769 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.012 local terms energy: -157.614285 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -474.214419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.214419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.444438 (E_RNA) where: Base-Base interactions energy: -337.014 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.246 local terms energy: -137.185113 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -473.835693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.835693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.051868 (E_RNA) where: Base-Base interactions energy: -335.087 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.264 local terms energy: -138.700796 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -454.360057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.360057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.665694 (E_RNA) where: Base-Base interactions energy: -312.620 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.135 local terms energy: -141.910778 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -416.698083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.698083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.157676 (E_RNA) where: Base-Base interactions energy: -286.031 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.195 local terms energy: -130.931923 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -398.029567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.029567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.921841 (E_RNA) where: Base-Base interactions energy: -264.143 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.867 local terms energy: -133.911878 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.892 (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: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -411.349242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.349242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.060724 (E_RNA) where: Base-Base interactions energy: -283.795 where: short stacking energy: -135.609 Base-Backbone interact. energy: 1.038 local terms energy: -129.304147 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -389.216499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.216499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.920296 (E_RNA) where: Base-Base interactions energy: -259.559 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.425 local terms energy: -129.935679 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -28.549 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -500.839532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.839532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.916764 (E_RNA) where: Base-Base interactions energy: -350.108 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.216 local terms energy: -150.593220 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -494.553985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.553985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.770052 (E_RNA) where: Base-Base interactions energy: -338.872 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.884 local terms energy: -155.014292 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -489.183714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.183714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.382848 (E_RNA) where: Base-Base interactions energy: -346.456 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.089 local terms energy: -142.837246 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -471.042979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.042979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.050779 (E_RNA) where: Base-Base interactions energy: -328.582 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.860 local terms energy: -141.609285 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -470.747399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.747399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.112653 (E_RNA) where: Base-Base interactions energy: -328.475 where: short stacking energy: -133.285 Base-Backbone interact. energy: 0.073 local terms energy: -142.711078 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -426.541570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.541570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.652411 (E_RNA) where: Base-Base interactions energy: -305.572 where: short stacking energy: -116.886 Base-Backbone interact. energy: -1.340 local terms energy: -119.740417 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -415.569270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.569270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.532529 (E_RNA) where: Base-Base interactions energy: -301.399 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.891 local terms energy: -114.242686 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -409.924339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.924339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.437323 (E_RNA) where: Base-Base interactions energy: -283.522 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.334 local terms energy: -126.581673 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -377.829169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.829169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.932784 (E_RNA) where: Base-Base interactions energy: -275.385 where: short stacking energy: -123.429 Base-Backbone interact. energy: -0.785 local terms energy: -101.762776 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -371.805625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.805625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181875 (E_RNA) where: Base-Base interactions energy: -249.171 where: short stacking energy: -107.414 Base-Backbone interact. energy: -1.079 local terms energy: -121.931246 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -508.449108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.467814 (E_RNA) where: Base-Base interactions energy: -345.752 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.075 local terms energy: -162.640743 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -486.654743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.654743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922413 (E_RNA) where: Base-Base interactions energy: -334.495 where: short stacking energy: -150.044 Base-Backbone interact. energy: 0.318 local terms energy: -152.745121 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -482.807423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.835880 (E_RNA) where: Base-Base interactions energy: -330.303 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.265 local terms energy: -152.267260 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -474.268360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.268360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605339 (E_RNA) where: Base-Base interactions energy: -322.644 where: short stacking energy: -132.304 Base-Backbone interact. energy: 2.944 local terms energy: -154.905389 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -484.228248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.228248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.246083 (E_RNA) where: Base-Base interactions energy: -344.437 where: short stacking energy: -147.367 Base-Backbone interact. energy: -0.572 local terms energy: -139.236231 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -418.509107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.509107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.605360 (E_RNA) where: Base-Base interactions energy: -293.476 where: short stacking energy: -115.866 Base-Backbone interact. energy: -0.846 local terms energy: -124.283281 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -425.354422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.354422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.422415 (E_RNA) where: Base-Base interactions energy: -299.604 where: short stacking energy: -122.563 Base-Backbone interact. energy: 1.944 local terms energy: -127.762045 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -424.646567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.646567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.855111 (E_RNA) where: Base-Base interactions energy: -302.511 where: short stacking energy: -127.335 Base-Backbone interact. energy: -0.015 local terms energy: -122.328857 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -376.338213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.338213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.661319 (E_RNA) where: Base-Base interactions energy: -261.860 where: short stacking energy: -103.363 Base-Backbone interact. energy: -1.054 local terms energy: -113.747649 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -388.383655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087636 (E_RNA) where: Base-Base interactions energy: -278.176 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.354 local terms energy: -110.557853 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -23.546 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -506.486158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.862270 (E_RNA) where: Base-Base interactions energy: -336.442 where: short stacking energy: -156.793 Base-Backbone interact. energy: -1.536 local terms energy: -168.883571 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -500.646132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.646132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.721762 (E_RNA) where: Base-Base interactions energy: -351.763 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.237 local terms energy: -148.722089 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -483.005796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.005796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.093035 (E_RNA) where: Base-Base interactions energy: -327.811 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.697 local terms energy: -154.585110 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -465.704487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.704487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840569 (E_RNA) where: Base-Base interactions energy: -326.641 where: short stacking energy: -138.615 Base-Backbone interact. energy: -1.344 local terms energy: -137.855502 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -475.087011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.087011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.835791 (E_RNA) where: Base-Base interactions energy: -336.199 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.926 local terms energy: -138.711572 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.749 (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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -435.770198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.770198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.907230 (E_RNA) where: Base-Base interactions energy: -298.905 where: short stacking energy: -127.550 Base-Backbone interact. energy: 1.352 local terms energy: -138.354624 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -412.784043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.784043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.951370 (E_RNA) where: Base-Base interactions energy: -283.170 where: short stacking energy: -122.887 Base-Backbone interact. energy: 0.812 local terms energy: -130.593431 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -403.294165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.294165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.984815 (E_RNA) where: Base-Base interactions energy: -276.245 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.125 local terms energy: -127.615202 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -421.454773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.454773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.563734 (E_RNA) where: Base-Base interactions energy: -294.259 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.673 local terms energy: -126.631695 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -409.685143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.685143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.273521 (E_RNA) where: Base-Base interactions energy: -274.175 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.580 local terms energy: -135.519152 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -505.518879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.518879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.592804 (E_RNA) where: Base-Base interactions energy: -354.252 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.213 local terms energy: -151.127449 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -502.622030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.622030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.958370 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.008 local terms energy: -161.710376 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -476.886469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.886469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.991858 (E_RNA) where: Base-Base interactions energy: -331.551 where: short stacking energy: -156.131 Base-Backbone interact. energy: 0.819 local terms energy: -146.259875 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -475.287793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.287793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.137350 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.732 local terms energy: -143.536397 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -465.340935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.340935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.946636 (E_RNA) where: Base-Base interactions energy: -319.202 where: short stacking energy: -143.846 Base-Backbone interact. energy: 0.083 local terms energy: -146.827569 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -433.888583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.888583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.329062 (E_RNA) where: Base-Base interactions energy: -295.790 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.588 local terms energy: -137.951060 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -402.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.091754 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -114.520 Base-Backbone interact. energy: 0.274 local terms energy: -135.400557 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -405.000905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.000905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.499079 (E_RNA) where: Base-Base interactions energy: -278.535 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.189 local terms energy: -126.775470 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -409.909605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.909605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.139878 (E_RNA) where: Base-Base interactions energy: -288.049 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.868 local terms energy: -121.223699 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -373.620910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.620910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.985288 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -106.185 Base-Backbone interact. energy: -0.171 local terms energy: -113.404469 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -513.570651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898669 (E_RNA) where: Base-Base interactions energy: -355.054 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.601 local terms energy: -158.243701 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -492.513515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.513515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.856332 (E_RNA) where: Base-Base interactions energy: -351.816 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.369 local terms energy: -140.670969 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -467.767436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.767436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.160878 (E_RNA) where: Base-Base interactions energy: -310.374 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.014 local terms energy: -157.773554 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -484.182185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.182185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547943 (E_RNA) where: Base-Base interactions energy: -336.874 where: short stacking energy: -144.854 Base-Backbone interact. energy: -2.297 local terms energy: -145.376284 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -455.339341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.339341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.992842 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -125.627 Base-Backbone interact. energy: -0.182 local terms energy: -142.952278 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -439.460061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.460061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.022575 (E_RNA) where: Base-Base interactions energy: -310.556 where: short stacking energy: -137.451 Base-Backbone interact. energy: -1.206 local terms energy: -128.260351 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -428.176988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.176988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.312575 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.490 local terms energy: -141.087311 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -398.169744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.169744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.644691 (E_RNA) where: Base-Base interactions energy: -289.278 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.260 local terms energy: -109.106147 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -365.835004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.835004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.532011 (E_RNA) where: Base-Base interactions energy: -253.542 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.925 local terms energy: -112.064589 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -378.592299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.592299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.921835 (E_RNA) where: Base-Base interactions energy: -254.762 where: short stacking energy: -114.815 Base-Backbone interact. energy: 0.282 local terms energy: -124.441380 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -512.842982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.842982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135815 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.799 local terms energy: -150.393012 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -491.454066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.454066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.501353 (E_RNA) where: Base-Base interactions energy: -338.367 where: short stacking energy: -159.350 Base-Backbone interact. energy: 0.352 local terms energy: -153.486054 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -464.913294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.913294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993821 (E_RNA) where: Base-Base interactions energy: -324.411 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.122 local terms energy: -140.460819 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -482.322024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.954709 (E_RNA) where: Base-Base interactions energy: -337.616 where: short stacking energy: -144.366 Base-Backbone interact. energy: -1.242 local terms energy: -144.096780 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -467.526906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.526906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.817422 (E_RNA) where: Base-Base interactions energy: -320.438 where: short stacking energy: -124.405 Base-Backbone interact. energy: -0.373 local terms energy: -147.006060 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -442.496581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.496581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.341841 (E_RNA) where: Base-Base interactions energy: -310.364 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.759 local terms energy: -132.218217 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -426.543376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.543376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.936450 (E_RNA) where: Base-Base interactions energy: -297.774 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.090 local terms energy: -129.072557 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -388.699358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.699358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.921768 (E_RNA) where: Base-Base interactions energy: -274.379 where: short stacking energy: -118.156 Base-Backbone interact. energy: 0.516 local terms energy: -115.058656 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -386.297580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.297580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.589779 (E_RNA) where: Base-Base interactions energy: -269.478 where: short stacking energy: -116.911 Base-Backbone interact. energy: 2.589 local terms energy: -119.701384 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -369.882872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.882872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.532640 (E_RNA) where: Base-Base interactions energy: -257.004 where: short stacking energy: -103.348 Base-Backbone interact. energy: -1.052 local terms energy: -112.476748 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -505.192446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496867 (E_RNA) where: Base-Base interactions energy: -340.565 where: short stacking energy: -149.967 Base-Backbone interact. energy: -1.791 local terms energy: -163.141030 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -483.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.714659 (E_RNA) where: Base-Base interactions energy: -331.399 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.047 local terms energy: -152.268531 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -499.308687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.308687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.588776 (E_RNA) where: Base-Base interactions energy: -338.294 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.079 local terms energy: -161.215603 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -471.043257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.043257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.193507 (E_RNA) where: Base-Base interactions energy: -324.056 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.707 local terms energy: -146.429787 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -447.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.094571 (E_RNA) where: Base-Base interactions energy: -304.433 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.361 local terms energy: -142.300953 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -448.696492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.696492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.125388 (E_RNA) where: Base-Base interactions energy: -314.192 where: short stacking energy: -139.477 Base-Backbone interact. energy: 0.831 local terms energy: -135.765013 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -422.646936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.646936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.238264 (E_RNA) where: Base-Base interactions energy: -288.824 where: short stacking energy: -129.060 Base-Backbone interact. energy: -0.327 local terms energy: -134.087786 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -399.150014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.642366 (E_RNA) where: Base-Base interactions energy: -284.254 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.825 local terms energy: -114.563590 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -363.348472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.348472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.671758 (E_RNA) where: Base-Base interactions energy: -237.459 where: short stacking energy: -94.437 Base-Backbone interact. energy: -0.381 local terms energy: -125.831943 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -391.386737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.386737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.280756 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.776 local terms energy: -130.102074 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -503.591378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.591378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.207403 (E_RNA) where: Base-Base interactions energy: -342.764 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.050 local terms energy: -161.393703 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -473.345804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.345804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.391118 (E_RNA) where: Base-Base interactions energy: -335.894 where: short stacking energy: -148.514 Base-Backbone interact. energy: 1.480 local terms energy: -138.977055 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -497.760354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.760354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.045922 (E_RNA) where: Base-Base interactions energy: -349.243 where: short stacking energy: -154.612 Base-Backbone interact. energy: 0.052 local terms energy: -148.854036 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -485.477874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.802707 (E_RNA) where: Base-Base interactions energy: -333.042 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.647 local terms energy: -152.113941 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -475.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.330034 (E_RNA) where: Base-Base interactions energy: -332.107 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.392 local terms energy: -142.830541 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -450.758225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.961825 (E_RNA) where: Base-Base interactions energy: -313.440 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.130 local terms energy: -137.392294 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -420.858070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.858070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.730984 (E_RNA) where: Base-Base interactions energy: -289.787 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.197 local terms energy: -131.746743 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -423.994597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.994597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.621350 (E_RNA) where: Base-Base interactions energy: -293.742 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.274 local terms energy: -130.605258 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -431.833576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.833576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.127363 (E_RNA) where: Base-Base interactions energy: -311.401 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.119 local terms energy: -120.607879 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -365.717078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.717078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.445156 (E_RNA) where: Base-Base interactions energy: -253.072 where: short stacking energy: -99.530 Base-Backbone interact. energy: -1.126 local terms energy: -112.247219 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -507.801744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.801744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263751 (E_RNA) where: Base-Base interactions energy: -345.302 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.762 local terms energy: -162.199665 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -492.076133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.076133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289522 (E_RNA) where: Base-Base interactions energy: -334.576 where: short stacking energy: -137.288 Base-Backbone interact. energy: -2.498 local terms energy: -155.216007 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -483.121846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.121846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843380 (E_RNA) where: Base-Base interactions energy: -330.183 where: short stacking energy: -148.004 Base-Backbone interact. energy: 0.158 local terms energy: -153.818547 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -475.232750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.232750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.025237 (E_RNA) where: Base-Base interactions energy: -327.599 where: short stacking energy: -150.893 Base-Backbone interact. energy: -1.072 local terms energy: -147.354191 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -458.169927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.169927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.228978 (E_RNA) where: Base-Base interactions energy: -327.312 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.415 local terms energy: -130.501784 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -429.415669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.415669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.343217 (E_RNA) where: Base-Base interactions energy: -297.859 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.838 local terms energy: -131.645719 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -430.684045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.684045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.067712 (E_RNA) where: Base-Base interactions energy: -308.825 where: short stacking energy: -133.088 Base-Backbone interact. energy: 1.414 local terms energy: -123.657132 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -397.810814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.810814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.100402 (E_RNA) where: Base-Base interactions energy: -277.017 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.334 local terms energy: -120.749293 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -395.523972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.523972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.971453 (E_RNA) where: Base-Base interactions energy: -273.952 where: short stacking energy: -102.763 Base-Backbone interact. energy: -0.467 local terms energy: -121.552632 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -387.688964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.688964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.619378 (E_RNA) where: Base-Base interactions energy: -260.807 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.210 local terms energy: -128.602377 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -32.445 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -512.902487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.902487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.936576 (E_RNA) where: Base-Base interactions energy: -349.122 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.922 local terms energy: -162.892377 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -493.827471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.827471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.090991 (E_RNA) where: Base-Base interactions energy: -338.386 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.356 local terms energy: -155.349200 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -482.372462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.372462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.661568 (E_RNA) where: Base-Base interactions energy: -339.710 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.312 local terms energy: -142.639205 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -476.691926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.838336 (E_RNA) where: Base-Base interactions energy: -313.163 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.304 local terms energy: -163.371774 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -459.339865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.339865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.539582 (E_RNA) where: Base-Base interactions energy: -307.611 where: short stacking energy: -136.039 Base-Backbone interact. energy: -0.899 local terms energy: -151.029277 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -438.810787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.810787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.572692 (E_RNA) where: Base-Base interactions energy: -306.796 where: short stacking energy: -131.421 Base-Backbone interact. energy: 1.186 local terms energy: -133.962922 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -428.453947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.453947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.952441 (E_RNA) where: Base-Base interactions energy: -311.176 where: short stacking energy: -127.112 Base-Backbone interact. energy: -0.209 local terms energy: -117.567375 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -412.953820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.953820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.474316 (E_RNA) where: Base-Base interactions energy: -283.785 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.786 local terms energy: -128.903276 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -411.367308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.367308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.723869 (E_RNA) where: Base-Base interactions energy: -289.235 where: short stacking energy: -132.716 Base-Backbone interact. energy: -0.142 local terms energy: -122.346645 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -412.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.074767 (E_RNA) where: Base-Base interactions energy: -287.161 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.534 local terms energy: -125.379565 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -510.371226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.371226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048486 (E_RNA) where: Base-Base interactions energy: -349.994 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.605 local terms energy: -160.449518 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -491.923867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.923867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993277 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.008 local terms energy: -151.026765 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -488.115952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.115952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367268 (E_RNA) where: Base-Base interactions energy: -337.772 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.160 local terms energy: -150.435410 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -462.057507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.057507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.636961 (E_RNA) where: Base-Base interactions energy: -321.563 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.828 local terms energy: -140.245780 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -448.519485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.519485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.431753 (E_RNA) where: Base-Base interactions energy: -298.936 where: short stacking energy: -136.825 Base-Backbone interact. energy: -0.752 local terms energy: -149.743861 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -43.983 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -450.475974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.475974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.058482 (E_RNA) where: Base-Base interactions energy: -300.362 where: short stacking energy: -129.792 Base-Backbone interact. energy: 1.062 local terms energy: -151.758460 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -420.493327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.493327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.238374 (E_RNA) where: Base-Base interactions energy: -289.656 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.269 local terms energy: -133.312484 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -385.935263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.935263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326826 (E_RNA) where: Base-Base interactions energy: -277.937 where: short stacking energy: -116.956 Base-Backbone interact. energy: 0.846 local terms energy: -109.235718 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -393.462969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.462969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.059028 (E_RNA) where: Base-Base interactions energy: -272.911 where: short stacking energy: -111.093 Base-Backbone interact. energy: -0.097 local terms energy: -121.051221 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -375.177777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.177777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.721871 (E_RNA) where: Base-Base interactions energy: -261.261 where: short stacking energy: -111.596 Base-Backbone interact. energy: -0.386 local terms energy: -114.075000 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -500.128479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182758 (E_RNA) where: Base-Base interactions energy: -340.109 where: short stacking energy: -155.552 Base-Backbone interact. energy: -1.185 local terms energy: -158.888527 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -492.468169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904505 (E_RNA) where: Base-Base interactions energy: -338.936 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.788 local terms energy: -153.180058 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -483.865847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.865847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.114723 (E_RNA) where: Base-Base interactions energy: -330.109 where: short stacking energy: -137.972 Base-Backbone interact. energy: -1.203 local terms energy: -152.802793 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -467.052657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.052657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.223481 (E_RNA) where: Base-Base interactions energy: -318.743 where: short stacking energy: -136.288 Base-Backbone interact. energy: 1.318 local terms energy: -149.798399 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -437.465263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.465263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.700662 (E_RNA) where: Base-Base interactions energy: -308.714 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.621 local terms energy: -128.365466 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -452.006760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.006760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.493448 (E_RNA) where: Base-Base interactions energy: -312.153 where: short stacking energy: -141.506 Base-Backbone interact. energy: 0.251 local terms energy: -140.591372 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -426.005679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.201568 (E_RNA) where: Base-Base interactions energy: -294.573 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.159 local terms energy: -132.468784 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -393.056309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.056309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.495829 (E_RNA) where: Base-Base interactions energy: -266.834 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.037 local terms energy: -126.624875 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -399.997757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.997757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.233303 (E_RNA) where: Base-Base interactions energy: -284.738 where: short stacking energy: -119.950 Base-Backbone interact. energy: -1.513 local terms energy: -113.982944 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -396.467115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.467115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.066233 (E_RNA) where: Base-Base interactions energy: -284.932 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.399 local terms energy: -111.735680 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -505.494396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.494396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.151309 (E_RNA) where: Base-Base interactions energy: -354.479 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.221 local terms energy: -151.451244 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -493.696836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.696836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.778124 (E_RNA) where: Base-Base interactions energy: -340.567 where: short stacking energy: -143.686 Base-Backbone interact. energy: -0.292 local terms energy: -152.918775 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -473.872767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.872767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.160321 (E_RNA) where: Base-Base interactions energy: -314.913 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.453 local terms energy: -158.794714 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -448.634127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.634127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.813072 (E_RNA) where: Base-Base interactions energy: -315.069 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.772 local terms energy: -132.971968 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -474.909746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.909746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.121853 (E_RNA) where: Base-Base interactions energy: -334.904 where: short stacking energy: -140.282 Base-Backbone interact. energy: 0.267 local terms energy: -140.484521 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -436.374338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.374338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.495836 (E_RNA) where: Base-Base interactions energy: -302.721 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.796 local terms energy: -133.978744 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -425.954520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.954520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.358294 (E_RNA) where: Base-Base interactions energy: -294.126 where: short stacking energy: -125.977 Base-Backbone interact. energy: -0.886 local terms energy: -131.346317 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -426.402246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.402246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567764 (E_RNA) where: Base-Base interactions energy: -295.320 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.379 local terms energy: -130.868799 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -392.262771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.262771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.662853 (E_RNA) where: Base-Base interactions energy: -269.264 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.463 local terms energy: -122.936280 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -379.448049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.448049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.030507 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -113.979 Base-Backbone interact. energy: -0.890 local terms energy: -121.558364 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -506.521994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.521994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.614114 (E_RNA) where: Base-Base interactions energy: -341.484 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.070 local terms energy: -165.060862 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -512.525510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.525510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.649905 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.529 local terms energy: -163.505033 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -468.173727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.173727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.421228 (E_RNA) where: Base-Base interactions energy: -333.666 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.133 local terms energy: -134.622958 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -463.211971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.211971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.600341 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.016 local terms energy: -150.850288 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -474.330162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.330162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.373059 (E_RNA) where: Base-Base interactions energy: -330.086 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.186 local terms energy: -144.101282 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -435.160063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.160063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.804516 (E_RNA) where: Base-Base interactions energy: -311.536 where: short stacking energy: -135.445 Base-Backbone interact. energy: 1.608 local terms energy: -125.876538 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -427.935428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.935428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645591 (E_RNA) where: Base-Base interactions energy: -300.729 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.143 local terms energy: -127.772870 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -434.312005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.312005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.654313 (E_RNA) where: Base-Base interactions energy: -293.543 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.663 local terms energy: -141.448518 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -389.271570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.271570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.669788 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -113.128 Base-Backbone interact. energy: 1.593 local terms energy: -110.045746 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -416.066962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.066962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.417897 (E_RNA) where: Base-Base interactions energy: -300.706 where: short stacking energy: -128.222 Base-Backbone interact. energy: -0.107 local terms energy: -115.604419 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -502.828385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.828385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.057258 (E_RNA) where: Base-Base interactions energy: -346.865 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.612 local terms energy: -155.579664 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -486.737061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.947121 (E_RNA) where: Base-Base interactions energy: -345.316 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.409 local terms energy: -141.222693 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -494.739372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.739372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.279744 (E_RNA) where: Base-Base interactions energy: -340.176 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.303 local terms energy: -154.800142 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -481.097388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.097388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.352394 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.004 local terms energy: -147.099374 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -463.836189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.019299 (E_RNA) where: Base-Base interactions energy: -321.123 where: short stacking energy: -124.341 Base-Backbone interact. energy: 0.663 local terms energy: -143.559574 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -449.540187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.540187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.173711 (E_RNA) where: Base-Base interactions energy: -310.605 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.957 local terms energy: -138.611721 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -409.079340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.079340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.575768 (E_RNA) where: Base-Base interactions energy: -285.173 where: short stacking energy: -123.985 Base-Backbone interact. energy: -0.358 local terms energy: -124.044212 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -405.315518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.315518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.406603 (E_RNA) where: Base-Base interactions energy: -285.375 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.802 local terms energy: -119.229665 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -364.791527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.791527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.003196 (E_RNA) where: Base-Base interactions energy: -251.370 where: short stacking energy: -101.734 Base-Backbone interact. energy: -0.125 local terms energy: -113.507774 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -381.284098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.284098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.408760 (E_RNA) where: Base-Base interactions energy: -277.777 where: short stacking energy: -124.541 Base-Backbone interact. energy: -0.203 local terms energy: -103.428660 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -508.990482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.990482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220264 (E_RNA) where: Base-Base interactions energy: -352.587 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.981 local terms energy: -155.651895 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -497.318675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.318675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.542706 (E_RNA) where: Base-Base interactions energy: -353.082 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.790 local terms energy: -143.671010 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -490.556650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.762654 (E_RNA) where: Base-Base interactions energy: -326.283 where: short stacking energy: -145.304 Base-Backbone interact. energy: 0.083 local terms energy: -164.562804 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -477.570863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.823261 (E_RNA) where: Base-Base interactions energy: -328.721 where: short stacking energy: -157.169 Base-Backbone interact. energy: -1.118 local terms energy: -147.983378 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -466.078998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.078998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348766 (E_RNA) where: Base-Base interactions energy: -334.869 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.905 local terms energy: -130.574841 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -448.660326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.660326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.830623 (E_RNA) where: Base-Base interactions energy: -311.589 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.837 local terms energy: -136.405016 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -420.797781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.797781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.378350 (E_RNA) where: Base-Base interactions energy: -293.876 where: short stacking energy: -127.132 Base-Backbone interact. energy: -0.718 local terms energy: -126.784294 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -410.582004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.582004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.159145 (E_RNA) where: Base-Base interactions energy: -282.313 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.324 local terms energy: -128.522169 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -368.466306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.466306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.125822 (E_RNA) where: Base-Base interactions energy: -251.692 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.547 local terms energy: -116.886643 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -411.391353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.391353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.752074 (E_RNA) where: Base-Base interactions energy: -288.071 where: short stacking energy: -112.924 Base-Backbone interact. energy: 0.414 local terms energy: -124.094975 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -511.960213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.960213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995555 (E_RNA) where: Base-Base interactions energy: -356.137 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.030 local terms energy: -155.828407 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -490.138878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.138878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321381 (E_RNA) where: Base-Base interactions energy: -344.460 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.618 local terms energy: -145.243013 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -483.209970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.209970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.285549 (E_RNA) where: Base-Base interactions energy: -327.275 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.003 local terms energy: -156.007535 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -467.179226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.179226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.179226 (E_RNA) where: Base-Base interactions energy: -321.968 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.493 local terms energy: -144.718332 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -476.930630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.930630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281961 (E_RNA) where: Base-Base interactions energy: -331.819 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.085 local terms energy: -145.377472 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -462.855945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.855945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.616847 (E_RNA) where: Base-Base interactions energy: -316.399 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.119 local terms energy: -147.099019 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -441.097596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.097596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.378221 (E_RNA) where: Base-Base interactions energy: -311.681 where: short stacking energy: -132.026 Base-Backbone interact. energy: -1.279 local terms energy: -128.417413 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -417.533777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.226064 (E_RNA) where: Base-Base interactions energy: -285.848 where: short stacking energy: -119.398 Base-Backbone interact. energy: -0.600 local terms energy: -131.777839 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -384.118703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.118703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.431032 (E_RNA) where: Base-Base interactions energy: -256.682 where: short stacking energy: -104.968 Base-Backbone interact. energy: -2.038 local terms energy: -125.711584 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -376.234875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.234875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665165 (E_RNA) where: Base-Base interactions energy: -269.309 where: short stacking energy: -110.900 Base-Backbone interact. energy: 1.206 local terms energy: -108.562533 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -498.498264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.498264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665895 (E_RNA) where: Base-Base interactions energy: -345.054 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.709 local terms energy: -152.903185 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -505.010264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.010264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532813 (E_RNA) where: Base-Base interactions energy: -346.673 where: short stacking energy: -154.874 Base-Backbone interact. energy: 0.358 local terms energy: -159.217340 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -486.615696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.794909 (E_RNA) where: Base-Base interactions energy: -332.629 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.942 local terms energy: -153.224181 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -465.637849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.637849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.726511 (E_RNA) where: Base-Base interactions energy: -320.069 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.017 local terms energy: -145.640051 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -466.457796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.457796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.640736 (E_RNA) where: Base-Base interactions energy: -329.072 where: short stacking energy: -141.639 Base-Backbone interact. energy: -1.092 local terms energy: -136.476540 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -460.336936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.336936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.523729 (E_RNA) where: Base-Base interactions energy: -316.591 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.134 local terms energy: -143.798294 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -438.871770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.871770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.284307 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -132.751 Base-Backbone interact. energy: -1.562 local terms energy: -120.861160 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -446.730495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.730495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.164187 (E_RNA) where: Base-Base interactions energy: -314.141 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.762 local terms energy: -132.261061 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -377.285185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.285185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.627860 (E_RNA) where: Base-Base interactions energy: -258.526 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.253 local terms energy: -118.847947 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -352.637835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.637835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.243559 (E_RNA) where: Base-Base interactions energy: -237.964 where: short stacking energy: -101.096 Base-Backbone interact. energy: 1.970 local terms energy: -117.249438 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -497.461052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.461052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734222 (E_RNA) where: Base-Base interactions energy: -347.270 where: short stacking energy: -139.459 Base-Backbone interact. energy: 0.284 local terms energy: -150.748028 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -497.002963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.002963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.358240 (E_RNA) where: Base-Base interactions energy: -343.243 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.996 local terms energy: -153.118905 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -497.616473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.616473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.064778 (E_RNA) where: Base-Base interactions energy: -345.720 where: short stacking energy: -148.986 Base-Backbone interact. energy: -1.045 local terms energy: -151.299976 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -473.223980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.223980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.277704 (E_RNA) where: Base-Base interactions energy: -323.361 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.008 local terms energy: -149.908733 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -457.060841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.060841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.114888 (E_RNA) where: Base-Base interactions energy: -307.644 where: short stacking energy: -127.141 Base-Backbone interact. energy: 0.218 local terms energy: -149.688295 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -456.669942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.669942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.779058 (E_RNA) where: Base-Base interactions energy: -320.521 where: short stacking energy: -134.430 Base-Backbone interact. energy: 0.274 local terms energy: -136.531799 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -451.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.017052 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -134.914 Base-Backbone interact. energy: 0.069 local terms energy: -133.656834 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -433.035487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.035487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.382541 (E_RNA) where: Base-Base interactions energy: -293.555 where: short stacking energy: -132.841 Base-Backbone interact. energy: 0.798 local terms energy: -140.625780 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -394.203468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.203468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.617646 (E_RNA) where: Base-Base interactions energy: -267.149 where: short stacking energy: -113.107 Base-Backbone interact. energy: 1.026 local terms energy: -128.494511 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -362.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.004464 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.184 local terms energy: -111.990199 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -511.195754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.195754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.478517 (E_RNA) where: Base-Base interactions energy: -354.973 where: short stacking energy: -155.131 Base-Backbone interact. energy: -1.911 local terms energy: -154.594244 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -477.147706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.262410 (E_RNA) where: Base-Base interactions energy: -332.568 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.121 local terms energy: -144.573425 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -480.656900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.656900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903548 (E_RNA) where: Base-Base interactions energy: -328.595 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.593 local terms energy: -151.715086 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -466.433183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.433183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.628661 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.634 local terms energy: -135.500156 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -474.774481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.774481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.975401 (E_RNA) where: Base-Base interactions energy: -326.579 where: short stacking energy: -140.537 Base-Backbone interact. energy: -2.130 local terms energy: -146.266354 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -428.693967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.693967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.817752 (E_RNA) where: Base-Base interactions energy: -296.869 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.991 local terms energy: -130.958081 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -427.330888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.330888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.676152 (E_RNA) where: Base-Base interactions energy: -287.934 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.486 local terms energy: -139.256487 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -404.726859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.726859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.796836 (E_RNA) where: Base-Base interactions energy: -281.628 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.264 local terms energy: -122.904904 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -397.978985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.978985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.639132 (E_RNA) where: Base-Base interactions energy: -275.999 where: short stacking energy: -117.448 Base-Backbone interact. energy: -0.760 local terms energy: -121.879501 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -374.949576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.949576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343397 (E_RNA) where: Base-Base interactions energy: -262.490 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.111 local terms energy: -112.742304 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -502.734561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.253954 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.844 local terms energy: -152.318902 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -500.578787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.578787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832774 (E_RNA) where: Base-Base interactions energy: -343.353 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.223 local terms energy: -157.256631 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -486.676395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.676395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.347527 (E_RNA) where: Base-Base interactions energy: -341.472 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.644 local terms energy: -145.231384 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -43.446 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -485.560861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.560861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272407 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.103 local terms energy: -149.815380 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -470.024854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.024854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.582455 (E_RNA) where: Base-Base interactions energy: -327.178 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.339 local terms energy: -143.065052 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -416.276186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.276186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.541246 (E_RNA) where: Base-Base interactions energy: -281.733 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.691 local terms energy: -134.117157 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -435.132702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.132702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.562626 (E_RNA) where: Base-Base interactions energy: -297.847 where: short stacking energy: -133.203 Base-Backbone interact. energy: -0.995 local terms energy: -136.721548 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -412.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.387218 (E_RNA) where: Base-Base interactions energy: -283.006 where: short stacking energy: -124.361 Base-Backbone interact. energy: 1.482 local terms energy: -131.863516 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -389.509619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.509619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.330404 (E_RNA) where: Base-Base interactions energy: -264.715 where: short stacking energy: -107.604 Base-Backbone interact. energy: -1.107 local terms energy: -124.507461 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -361.653407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.653407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.570736 (E_RNA) where: Base-Base interactions energy: -268.324 where: short stacking energy: -98.766 Base-Backbone interact. energy: 2.383 local terms energy: -96.629687 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -508.632812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.632812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958109 (E_RNA) where: Base-Base interactions energy: -345.734 where: short stacking energy: -152.599 Base-Backbone interact. energy: -2.236 local terms energy: -160.988440 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -508.125122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.125122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.694526 (E_RNA) where: Base-Base interactions energy: -355.944 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.855 local terms energy: -151.895750 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -505.202879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.564525 (E_RNA) where: Base-Base interactions energy: -362.930 where: short stacking energy: -151.882 Base-Backbone interact. energy: -1.018 local terms energy: -141.616664 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -459.657424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.657424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.715804 (E_RNA) where: Base-Base interactions energy: -315.879 where: short stacking energy: -136.494 Base-Backbone interact. energy: 0.292 local terms energy: -144.127888 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -469.971302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.971302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.395333 (E_RNA) where: Base-Base interactions energy: -329.658 where: short stacking energy: -130.359 Base-Backbone interact. energy: 0.320 local terms energy: -141.057435 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -434.271384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.271384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.973679 (E_RNA) where: Base-Base interactions energy: -304.320 where: short stacking energy: -127.047 Base-Backbone interact. energy: 1.201 local terms energy: -131.855001 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -436.565982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.565982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.134966 (E_RNA) where: Base-Base interactions energy: -299.240 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.848 local terms energy: -137.047175 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -398.925686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.925686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.786348 (E_RNA) where: Base-Base interactions energy: -280.510 where: short stacking energy: -110.134 Base-Backbone interact. energy: 0.483 local terms energy: -119.759138 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.861 (S_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: 430 Temperature: 1.300000 Total energy: -409.916501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.916501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.116821 (E_RNA) where: Base-Base interactions energy: -286.759 where: short stacking energy: -126.437 Base-Backbone interact. energy: -0.721 local terms energy: -122.637401 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -353.667862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.667862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.184370 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -115.720 Base-Backbone interact. energy: 0.779 local terms energy: -97.117215 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -504.063090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.063090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369337 (E_RNA) where: Base-Base interactions energy: -344.204 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.579 local terms energy: -159.586374 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -506.554967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.554967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.929884 (E_RNA) where: Base-Base interactions energy: -351.211 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.575 local terms energy: -155.144343 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -496.651503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.651503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.824140 (E_RNA) where: Base-Base interactions energy: -339.984 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.055 local terms energy: -156.784863 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -484.183767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.183767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.096275 (E_RNA) where: Base-Base interactions energy: -335.794 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.347 local terms energy: -148.954997 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -478.449604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.449604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.645139 (E_RNA) where: Base-Base interactions energy: -330.653 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.724 local terms energy: -147.268400 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -443.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.262813 (E_RNA) where: Base-Base interactions energy: -298.876 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.653 local terms energy: -143.734654 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -424.606320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.606320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.128156 (E_RNA) where: Base-Base interactions energy: -286.612 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.115 local terms energy: -138.401014 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -405.508702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.508702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.237431 (E_RNA) where: Base-Base interactions energy: -282.378 where: short stacking energy: -114.515 Base-Backbone interact. energy: -0.297 local terms energy: -123.562389 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -414.922852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.922852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.616093 (E_RNA) where: Base-Base interactions energy: -295.231 where: short stacking energy: -121.907 Base-Backbone interact. energy: -0.018 local terms energy: -120.366724 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -359.299954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.507991 (E_RNA) where: Base-Base interactions energy: -250.763 where: short stacking energy: -101.536 Base-Backbone interact. energy: 0.312 local terms energy: -109.056913 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -505.598668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858176 (E_RNA) where: Base-Base interactions energy: -353.447 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.965 local terms energy: -151.446251 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -488.443221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.443221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.031075 (E_RNA) where: Base-Base interactions energy: -337.030 where: short stacking energy: -152.112 Base-Backbone interact. energy: -1.195 local terms energy: -150.805450 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -470.270271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.270271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.506285 (E_RNA) where: Base-Base interactions energy: -331.945 where: short stacking energy: -129.889 Base-Backbone interact. energy: 0.879 local terms energy: -139.440227 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -478.474348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.713305 (E_RNA) where: Base-Base interactions energy: -326.933 where: short stacking energy: -147.315 Base-Backbone interact. energy: -0.321 local terms energy: -151.458896 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -467.428026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.428026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.109462 (E_RNA) where: Base-Base interactions energy: -337.577 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.029 local terms energy: -130.503339 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -34.790 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: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -438.226321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.226321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.629539 (E_RNA) where: Base-Base interactions energy: -289.686 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.106 local terms energy: -148.837011 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -387.702319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.702319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.204510 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.620 local terms energy: -123.771361 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -421.113063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.113063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332351 (E_RNA) where: Base-Base interactions energy: -292.790 where: short stacking energy: -129.957 Base-Backbone interact. energy: -0.606 local terms energy: -127.936469 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -378.225503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.225503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.640028 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.170 local terms energy: -116.902544 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -385.112426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810404 (E_RNA) where: Base-Base interactions energy: -260.242 where: short stacking energy: -106.592 Base-Backbone interact. energy: -1.039 local terms energy: -124.529343 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -508.455517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.455517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547556 (E_RNA) where: Base-Base interactions energy: -353.273 where: short stacking energy: -149.483 Base-Backbone interact. energy: 0.218 local terms energy: -155.492660 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -499.841065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.841065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.177277 (E_RNA) where: Base-Base interactions energy: -355.633 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.757 local terms energy: -143.787292 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -475.143511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.143511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.684007 (E_RNA) where: Base-Base interactions energy: -324.531 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.023 local terms energy: -151.130317 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -470.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.931029 (E_RNA) where: Base-Base interactions energy: -324.064 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.220 local terms energy: -146.646717 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -442.912753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.912753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.192349 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.223 local terms energy: -141.312221 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -441.581316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.581316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.648664 (E_RNA) where: Base-Base interactions energy: -310.332 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.245 local terms energy: -131.070706 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -378.693777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.693777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.021153 (E_RNA) where: Base-Base interactions energy: -266.839 where: short stacking energy: -114.251 Base-Backbone interact. energy: -0.124 local terms energy: -112.057475 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -413.944596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.944596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.091269 (E_RNA) where: Base-Base interactions energy: -280.431 where: short stacking energy: -122.241 Base-Backbone interact. energy: -0.927 local terms energy: -132.733684 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -391.901073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.901073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.457100 (E_RNA) where: Base-Base interactions energy: -271.586 where: short stacking energy: -104.964 Base-Backbone interact. energy: 0.873 local terms energy: -121.744130 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -389.713559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.713559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916443 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.111 local terms energy: -123.939586 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -524.775977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.775977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.876888 (E_RNA) where: Base-Base interactions energy: -361.866 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.670 local terms energy: -162.340715 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -502.325481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.325481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.466676 (E_RNA) where: Base-Base interactions energy: -353.308 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.529 local terms energy: -148.629098 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -485.118088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.118088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.183117 (E_RNA) where: Base-Base interactions energy: -341.646 where: short stacking energy: -150.188 Base-Backbone interact. energy: 0.321 local terms energy: -143.858438 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -463.906261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.906261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.768302 (E_RNA) where: Base-Base interactions energy: -333.798 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.072 local terms energy: -130.898092 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -458.822689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.822689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.977586 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.666 local terms energy: -138.841305 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -445.712439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.712439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.050485 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.992 local terms energy: -140.442239 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -422.170513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.170513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.530302 (E_RNA) where: Base-Base interactions energy: -290.168 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.408 local terms energy: -131.954165 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -386.582832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.582832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.963825 (E_RNA) where: Base-Base interactions energy: -272.029 where: short stacking energy: -117.115 Base-Backbone interact. energy: -0.211 local terms energy: -114.724482 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -390.727526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.727526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.019288 (E_RNA) where: Base-Base interactions energy: -266.633 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.250 local terms energy: -124.135644 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -367.813726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.813726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.928061 (E_RNA) where: Base-Base interactions energy: -244.358 where: short stacking energy: -97.567 Base-Backbone interact. energy: -1.043 local terms energy: -122.526755 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -526.725030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.725030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731095 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -161.122 Base-Backbone interact. energy: -1.166 local terms energy: -142.692760 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -501.879822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.879822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.509881 (E_RNA) where: Base-Base interactions energy: -345.808 where: short stacking energy: -148.689 Base-Backbone interact. energy: -1.044 local terms energy: -155.657944 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -492.547348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.547348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599255 (E_RNA) where: Base-Base interactions energy: -337.546 where: short stacking energy: -148.207 Base-Backbone interact. energy: 0.078 local terms energy: -155.131710 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -472.722210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.722210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.874606 (E_RNA) where: Base-Base interactions energy: -334.907 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.055 local terms energy: -137.913371 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -451.983014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.983014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.614223 (E_RNA) where: Base-Base interactions energy: -314.467 where: short stacking energy: -133.376 Base-Backbone interact. energy: -0.652 local terms energy: -137.495295 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -457.864882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.864882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.164414 (E_RNA) where: Base-Base interactions energy: -316.634 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.048 local terms energy: -141.482131 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -449.412495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.412495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.773362 (E_RNA) where: Base-Base interactions energy: -313.297 where: short stacking energy: -134.752 Base-Backbone interact. energy: -1.042 local terms energy: -135.434215 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -400.772084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.772084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.159506 (E_RNA) where: Base-Base interactions energy: -272.230 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.241 local terms energy: -128.688932 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -369.512103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.512103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546692 (E_RNA) where: Base-Base interactions energy: -253.957 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.431 local terms energy: -115.158216 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -358.574354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.574354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.055350 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.343 local terms energy: -108.018827 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -521.257623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915700 (E_RNA) where: Base-Base interactions energy: -360.507 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.278 local terms energy: -161.130887 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -499.663185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.663185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.687985 (E_RNA) where: Base-Base interactions energy: -354.417 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.497 local terms energy: -144.774613 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -490.136731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.136731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.275700 (E_RNA) where: Base-Base interactions energy: -333.155 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.182 local terms energy: -156.938966 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -476.670512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.670512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.036473 (E_RNA) where: Base-Base interactions energy: -336.526 where: short stacking energy: -141.383 Base-Backbone interact. energy: -1.460 local terms energy: -139.050373 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -449.937246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.937246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.800289 (E_RNA) where: Base-Base interactions energy: -309.029 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.100 local terms energy: -141.671024 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -475.198399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.198399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.697369 (E_RNA) where: Base-Base interactions energy: -327.601 where: short stacking energy: -140.484 Base-Backbone interact. energy: -1.117 local terms energy: -146.979325 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -434.906493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.906493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.295980 (E_RNA) where: Base-Base interactions energy: -304.726 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.288 local terms energy: -130.282041 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -405.053322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.053322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.305539 (E_RNA) where: Base-Base interactions energy: -276.278 where: short stacking energy: -109.557 Base-Backbone interact. energy: -0.368 local terms energy: -128.659334 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -379.592373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.592373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.894048 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.564 local terms energy: -110.656337 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -368.001702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.001702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.294286 (E_RNA) where: Base-Base interactions energy: -257.699 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.301 local terms energy: -110.294068 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -506.026804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.026804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549995 (E_RNA) where: Base-Base interactions energy: -344.999 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.411 local terms energy: -161.140555 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -491.310530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.327187 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.109 local terms energy: -146.794168 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -491.563548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.851111 (E_RNA) where: Base-Base interactions energy: -337.098 where: short stacking energy: -134.705 Base-Backbone interact. energy: -0.080 local terms energy: -154.673288 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -454.980526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.980526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.498076 (E_RNA) where: Base-Base interactions energy: -321.418 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.297 local terms energy: -133.783127 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -468.352869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.352869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.670017 (E_RNA) where: Base-Base interactions energy: -332.504 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.297 local terms energy: -135.869303 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -416.807400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.807400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.477202 (E_RNA) where: Base-Base interactions energy: -292.314 where: short stacking energy: -126.695 Base-Backbone interact. energy: -1.051 local terms energy: -124.111777 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -446.829193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.829193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.266303 (E_RNA) where: Base-Base interactions energy: -314.900 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.446 local terms energy: -131.920954 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -383.816946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.816946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.928460 (E_RNA) where: Base-Base interactions energy: -252.088 where: short stacking energy: -103.128 Base-Backbone interact. energy: 0.198 local terms energy: -132.038753 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -438.753981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.012674 (E_RNA) where: Base-Base interactions energy: -301.681 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.457 local terms energy: -136.875108 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -350.283522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.283522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.436640 (E_RNA) where: Base-Base interactions energy: -244.909 where: short stacking energy: -93.663 Base-Backbone interact. energy: -0.551 local terms energy: -104.976137 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -507.671967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.671967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.071990 (E_RNA) where: Base-Base interactions energy: -354.005 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.130 local terms energy: -153.936242 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -490.302010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.302010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.752954 (E_RNA) where: Base-Base interactions energy: -334.050 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.066 local terms energy: -156.636396 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -468.999151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.999151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.226382 (E_RNA) where: Base-Base interactions energy: -324.608 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.634 local terms energy: -143.983832 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -463.196606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.196606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.738555 (E_RNA) where: Base-Base interactions energy: -319.598 where: short stacking energy: -132.029 Base-Backbone interact. energy: -1.113 local terms energy: -143.027975 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -38.812 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -452.439258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.439258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579969 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -138.421 Base-Backbone interact. energy: 0.116 local terms energy: -140.186165 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -456.840284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.840284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.453237 (E_RNA) where: Base-Base interactions energy: -325.945 where: short stacking energy: -136.378 Base-Backbone interact. energy: -0.619 local terms energy: -130.889532 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -439.524560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.524560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.050803 (E_RNA) where: Base-Base interactions energy: -310.518 where: short stacking energy: -128.836 Base-Backbone interact. energy: -0.123 local terms energy: -129.410129 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -37.975 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -388.699878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.699878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.702145 (E_RNA) where: Base-Base interactions energy: -269.591 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.681 local terms energy: -118.430516 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -433.540443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.540443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.880674 (E_RNA) where: Base-Base interactions energy: -301.575 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.196 local terms energy: -132.109348 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -371.244192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.244192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.508976 (E_RNA) where: Base-Base interactions energy: -268.641 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.250 local terms energy: -102.618709 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -503.465183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.465183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.502925 (E_RNA) where: Base-Base interactions energy: -342.950 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.032 local terms energy: -160.520953 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -499.898682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.898682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009651 (E_RNA) where: Base-Base interactions energy: -353.832 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.965 local terms energy: -145.212460 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -487.439472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.439472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.763866 (E_RNA) where: Base-Base interactions energy: -332.713 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.717 local terms energy: -154.334116 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -444.433792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.433792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.660806 (E_RNA) where: Base-Base interactions energy: -305.792 where: short stacking energy: -140.244 Base-Backbone interact. energy: -1.698 local terms energy: -137.170256 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -477.264925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.264925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.585935 (E_RNA) where: Base-Base interactions energy: -322.103 where: short stacking energy: -147.617 Base-Backbone interact. energy: 1.985 local terms energy: -157.467527 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -448.104800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.104800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.751847 (E_RNA) where: Base-Base interactions energy: -325.596 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.128 local terms energy: -123.028404 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -418.773137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.773137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.322887 (E_RNA) where: Base-Base interactions energy: -307.320 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.205 local terms energy: -111.798263 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -449.842168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.842168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.490640 (E_RNA) where: Base-Base interactions energy: -295.679 where: short stacking energy: -129.777 Base-Backbone interact. energy: -1.021 local terms energy: -153.790127 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -376.043777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.540589 (E_RNA) where: Base-Base interactions energy: -254.574 where: short stacking energy: -112.085 Base-Backbone interact. energy: 1.550 local terms energy: -123.516643 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -343.889457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.889457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.234156 (E_RNA) where: Base-Base interactions energy: -238.366 where: short stacking energy: -93.086 Base-Backbone interact. energy: -0.438 local terms energy: -105.430422 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -506.918934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.918934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.291329 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.182 local terms energy: -154.940165 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -486.573472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.573472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913847 (E_RNA) where: Base-Base interactions energy: -332.990 where: short stacking energy: -142.136 Base-Backbone interact. energy: -1.057 local terms energy: -152.866200 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -471.862701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.862701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.076749 (E_RNA) where: Base-Base interactions energy: -324.948 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.109 local terms energy: -147.020097 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -462.014118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.014118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.581113 (E_RNA) where: Base-Base interactions energy: -311.756 where: short stacking energy: -137.712 Base-Backbone interact. energy: -0.041 local terms energy: -150.783349 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -482.766186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.766186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.800872 (E_RNA) where: Base-Base interactions energy: -320.400 where: short stacking energy: -143.882 Base-Backbone interact. energy: -1.345 local terms energy: -161.055929 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -419.425676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.425676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.823078 (E_RNA) where: Base-Base interactions energy: -297.772 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.260 local terms energy: -121.790783 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -442.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.413716 (E_RNA) where: Base-Base interactions energy: -298.139 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.587 local terms energy: -144.687969 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -409.175654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.175654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.795466 (E_RNA) where: Base-Base interactions energy: -288.711 where: short stacking energy: -118.238 Base-Backbone interact. energy: -1.565 local terms energy: -119.519412 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -368.821432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.821432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.011094 (E_RNA) where: Base-Base interactions energy: -251.766 where: short stacking energy: -107.973 Base-Backbone interact. energy: -0.353 local terms energy: -116.892118 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -394.131191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.131191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.564885 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -114.472 Base-Backbone interact. energy: -1.060 local terms energy: -127.822542 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -504.132325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423873 (E_RNA) where: Base-Base interactions energy: -345.830 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.175 local terms energy: -158.419344 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -496.487647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.487647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630114 (E_RNA) where: Base-Base interactions energy: -349.340 where: short stacking energy: -147.908 Base-Backbone interact. energy: -1.604 local terms energy: -145.686539 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -479.807909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.807909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.148858 (E_RNA) where: Base-Base interactions energy: -337.596 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.396 local terms energy: -142.157227 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -463.737779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.737779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.989524 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.146 local terms energy: -140.703758 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -460.346072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.346072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.783822 (E_RNA) where: Base-Base interactions energy: -322.105 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.315 local terms energy: -138.362876 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -436.955422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.955422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.311570 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -130.816 Base-Backbone interact. energy: 1.220 local terms energy: -119.641962 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -415.692142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.692142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.945191 (E_RNA) where: Base-Base interactions energy: -292.893 where: short stacking energy: -122.518 Base-Backbone interact. energy: 0.159 local terms energy: -123.210694 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -419.545514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.545514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.664769 (E_RNA) where: Base-Base interactions energy: -282.512 where: short stacking energy: -125.083 Base-Backbone interact. energy: 0.061 local terms energy: -137.214372 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -390.498763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.498763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.842712 (E_RNA) where: Base-Base interactions energy: -269.175 where: short stacking energy: -111.228 Base-Backbone interact. energy: 0.903 local terms energy: -122.570054 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -366.792456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.792456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.837106 (E_RNA) where: Base-Base interactions energy: -260.216 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.602 local terms energy: -106.018566 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -520.142550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.242372 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.399 local terms energy: -159.603067 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -506.067076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.067076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.530759 (E_RNA) where: Base-Base interactions energy: -352.722 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.867 local terms energy: -152.941385 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -493.293318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.293318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.639849 (E_RNA) where: Base-Base interactions energy: -333.672 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.656 local terms energy: -159.312668 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -452.815500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.106816 (E_RNA) where: Base-Base interactions energy: -316.355 where: short stacking energy: -127.969 Base-Backbone interact. energy: -1.034 local terms energy: -135.717887 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -460.967024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.967024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.316812 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.307 local terms energy: -138.496691 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -440.486704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.486704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.655512 (E_RNA) where: Base-Base interactions energy: -297.376 where: short stacking energy: -126.470 Base-Backbone interact. energy: -0.131 local terms energy: -143.147769 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -407.772936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.772936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.506390 (E_RNA) where: Base-Base interactions energy: -278.047 where: short stacking energy: -125.166 Base-Backbone interact. energy: -0.007 local terms energy: -130.452220 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -375.055503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.055503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.374931 (E_RNA) where: Base-Base interactions energy: -249.763 where: short stacking energy: -107.295 Base-Backbone interact. energy: -0.125 local terms energy: -125.487551 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -377.559560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.559560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.757189 (E_RNA) where: Base-Base interactions energy: -261.703 where: short stacking energy: -96.003 Base-Backbone interact. energy: 1.328 local terms energy: -117.382677 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -387.209543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.209543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381527 (E_RNA) where: Base-Base interactions energy: -266.794 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.424 local terms energy: -120.163228 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -505.239229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.239229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.658378 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.491 local terms energy: -148.366857 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -498.658275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.169580 (E_RNA) where: Base-Base interactions energy: -345.916 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.391 local terms energy: -152.862410 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -498.912656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.912656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607688 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.201 local terms energy: -143.958570 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -471.036627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.036627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.397708 (E_RNA) where: Base-Base interactions energy: -338.348 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.708 local terms energy: -132.341807 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -451.623251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.623251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.220604 (E_RNA) where: Base-Base interactions energy: -307.058 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.139 local terms energy: -145.023236 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -417.413707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.413707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.618186 (E_RNA) where: Base-Base interactions energy: -286.494 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.630 local terms energy: -130.493919 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -427.740955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.740955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.938236 (E_RNA) where: Base-Base interactions energy: -293.972 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.490 local terms energy: -133.475727 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -385.374361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.374361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.880660 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -117.725 Base-Backbone interact. energy: 0.320 local terms energy: -123.957372 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -30.870 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: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -401.758792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.758792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.577531 (E_RNA) where: Base-Base interactions energy: -280.567 where: short stacking energy: -121.238 Base-Backbone interact. energy: -1.389 local terms energy: -120.621442 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -387.888923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.888923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.236061 (E_RNA) where: Base-Base interactions energy: -277.442 where: short stacking energy: -122.173 Base-Backbone interact. energy: 1.305 local terms energy: -112.098762 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -505.376644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.376644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.585666 (E_RNA) where: Base-Base interactions energy: -352.399 where: short stacking energy: -147.412 Base-Backbone interact. energy: -1.795 local terms energy: -151.392091 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -502.466687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.466687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.629889 (E_RNA) where: Base-Base interactions energy: -341.597 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.377 local terms energy: -160.656702 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -484.982815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.982815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.377328 (E_RNA) where: Base-Base interactions energy: -342.127 where: short stacking energy: -139.532 Base-Backbone interact. energy: -1.399 local terms energy: -141.851558 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -482.088459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.328836 (E_RNA) where: Base-Base interactions energy: -347.304 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.517 local terms energy: -134.508215 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -431.171795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.171795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.607098 (E_RNA) where: Base-Base interactions energy: -299.835 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.159 local terms energy: -131.613060 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -459.600310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.600310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.847491 (E_RNA) where: Base-Base interactions energy: -311.387 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.010 local terms energy: -148.450353 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -447.333008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.333008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.520379 (E_RNA) where: Base-Base interactions energy: -307.800 where: short stacking energy: -130.303 Base-Backbone interact. energy: -0.114 local terms energy: -139.606419 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -403.493827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.493827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.555085 (E_RNA) where: Base-Base interactions energy: -282.860 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.453 local terms energy: -120.242434 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -384.584197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.584197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.728110 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -105.448 Base-Backbone interact. energy: 0.622 local terms energy: -127.468473 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -383.242340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.242340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.931606 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.076 local terms energy: -128.394976 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -516.346439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.346439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645967 (E_RNA) where: Base-Base interactions energy: -354.290 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.024 local terms energy: -162.331080 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -492.989516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.989516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.251264 (E_RNA) where: Base-Base interactions energy: -337.447 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.192 local terms energy: -155.612980 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -486.779494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.779494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.024457 (E_RNA) where: Base-Base interactions energy: -335.212 where: short stacking energy: -145.382 Base-Backbone interact. energy: -1.449 local terms energy: -150.362904 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -488.421624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.421624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535946 (E_RNA) where: Base-Base interactions energy: -339.391 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.366 local terms energy: -148.778982 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -459.809465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.855878 (E_RNA) where: Base-Base interactions energy: -321.306 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.154 local terms energy: -138.395602 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -462.614759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.614759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735753 (E_RNA) where: Base-Base interactions energy: -320.769 where: short stacking energy: -146.981 Base-Backbone interact. energy: -1.506 local terms energy: -140.460663 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -435.985215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.985215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.099095 (E_RNA) where: Base-Base interactions energy: -298.147 where: short stacking energy: -130.417 Base-Backbone interact. energy: -1.432 local terms energy: -136.520454 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -435.040277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.040277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.400211 (E_RNA) where: Base-Base interactions energy: -305.026 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.455 local terms energy: -129.919675 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -412.070612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.070612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.256314 (E_RNA) where: Base-Base interactions energy: -287.981 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.019 local terms energy: -124.255765 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -381.753025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.753025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.317387 (E_RNA) where: Base-Base interactions energy: -263.754 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.593 local terms energy: -117.970085 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -515.463671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.463671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614563 (E_RNA) where: Base-Base interactions energy: -364.940 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.764 local terms energy: -149.910650 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -485.652105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.652105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.691096 (E_RNA) where: Base-Base interactions energy: -340.400 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.530 local terms energy: -144.761350 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -484.159427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.159427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.287619 (E_RNA) where: Base-Base interactions energy: -330.283 where: short stacking energy: -147.177 Base-Backbone interact. energy: -1.175 local terms energy: -152.829095 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -462.842545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.842545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.190504 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -137.616 Base-Backbone interact. energy: -0.369 local terms energy: -141.956466 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -463.363193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.363193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.777795 (E_RNA) where: Base-Base interactions energy: -316.010 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.821 local terms energy: -146.946225 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -432.437102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.437102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.373332 (E_RNA) where: Base-Base interactions energy: -309.842 where: short stacking energy: -131.676 Base-Backbone interact. energy: 1.722 local terms energy: -125.253335 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.936 (S_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: 446 Temperature: 1.200000 Total energy: -428.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.828484 (E_RNA) where: Base-Base interactions energy: -294.678 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.630 local terms energy: -133.521013 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -444.804639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.804639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.953712 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.267 local terms energy: -135.759958 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -375.338679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.338679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.417585 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -104.803 Base-Backbone interact. energy: -0.891 local terms energy: -109.389539 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -367.565139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.565139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.671048 (E_RNA) where: Base-Base interactions energy: -246.271 where: short stacking energy: -118.326 Base-Backbone interact. energy: -1.021 local terms energy: -121.378763 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -510.723431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.723431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.723431 (E_RNA) where: Base-Base interactions energy: -345.031 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.604 local terms energy: -165.088628 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -495.488187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.488187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.534878 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.172 local terms energy: -153.009980 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -462.270984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.270984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.797174 (E_RNA) where: Base-Base interactions energy: -312.779 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.308 local terms energy: -149.710124 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -467.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.670934 (E_RNA) where: Base-Base interactions energy: -324.784 where: short stacking energy: -137.682 Base-Backbone interact. energy: -0.084 local terms energy: -142.802856 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -473.279686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.279686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.398248 (E_RNA) where: Base-Base interactions energy: -319.763 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.102 local terms energy: -153.533592 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -462.615853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.615853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.737666 (E_RNA) where: Base-Base interactions energy: -319.423 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.009 local terms energy: -143.305876 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -414.373899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.373899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.005270 (E_RNA) where: Base-Base interactions energy: -300.428 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.551 local terms energy: -114.026024 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -429.843647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.843647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.069865 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.056 local terms energy: -129.404230 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -373.442553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.442553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227980 (E_RNA) where: Base-Base interactions energy: -257.121 where: short stacking energy: -105.615 Base-Backbone interact. energy: -0.002 local terms energy: -117.105713 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -358.378763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.378763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.824574 (E_RNA) where: Base-Base interactions energy: -242.629 where: short stacking energy: -103.089 Base-Backbone interact. energy: 0.370 local terms energy: -116.565707 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -511.871281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.883153 (E_RNA) where: Base-Base interactions energy: -357.652 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.163 local terms energy: -154.068859 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -502.658175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.658175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.293824 (E_RNA) where: Base-Base interactions energy: -342.405 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.904 local terms energy: -159.984627 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -478.904002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.904002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988726 (E_RNA) where: Base-Base interactions energy: -342.830 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.178 local terms energy: -135.981125 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -460.734859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.788131 (E_RNA) where: Base-Base interactions energy: -319.048 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.149 local terms energy: -141.591100 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -464.854776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.854776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.112761 (E_RNA) where: Base-Base interactions energy: -319.826 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.183 local terms energy: -145.103756 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -455.982520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.982520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.258253 (E_RNA) where: Base-Base interactions energy: -324.875 where: short stacking energy: -133.595 Base-Backbone interact. energy: -0.428 local terms energy: -130.955713 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -441.333347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.333347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.487955 (E_RNA) where: Base-Base interactions energy: -322.775 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.803 local terms energy: -117.909334 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -432.637046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.637046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.179479 (E_RNA) where: Base-Base interactions energy: -302.498 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.427 local terms energy: -130.255209 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -34.471 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -352.378966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.378966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.707921 (E_RNA) where: Base-Base interactions energy: -247.198 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.606 local terms energy: -104.904249 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -361.910036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.910036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.329396 (E_RNA) where: Base-Base interactions energy: -251.856 where: short stacking energy: -98.861 Base-Backbone interact. energy: 0.085 local terms energy: -110.558958 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -521.183855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.183855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427835 (E_RNA) where: Base-Base interactions energy: -360.002 where: short stacking energy: -155.546 Base-Backbone interact. energy: -2.365 local terms energy: -159.060220 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -507.785206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.785206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.944017 (E_RNA) where: Base-Base interactions energy: -342.721 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.007 local terms energy: -165.215110 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -487.477570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.477570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.545866 (E_RNA) where: Base-Base interactions energy: -335.813 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.398 local terms energy: -151.334816 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -474.000110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.000110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.126964 (E_RNA) where: Base-Base interactions energy: -333.034 where: short stacking energy: -144.676 Base-Backbone interact. energy: 2.361 local terms energy: -143.454725 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -455.317616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.317616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.520749 (E_RNA) where: Base-Base interactions energy: -314.609 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.198 local terms energy: -140.713345 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -453.793202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.793202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.012270 (E_RNA) where: Base-Base interactions energy: -309.780 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.847 local terms energy: -143.385787 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -440.289599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.289599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.694416 (E_RNA) where: Base-Base interactions energy: -304.637 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.496 local terms energy: -135.561162 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -385.914188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.914188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.499217 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.083 local terms energy: -128.840883 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -394.511724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.511724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.923765 (E_RNA) where: Base-Base interactions energy: -275.380 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.666 local terms energy: -118.877776 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -386.492789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.492789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.448984 (E_RNA) where: Base-Base interactions energy: -264.323 where: short stacking energy: -108.461 Base-Backbone interact. energy: -0.044 local terms energy: -123.081706 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -511.771299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.771299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.771299 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.899 local terms energy: -152.047971 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -507.302134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.302134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.434785 (E_RNA) where: Base-Base interactions energy: -349.697 where: short stacking energy: -152.527 Base-Backbone interact. energy: 0.104 local terms energy: -157.841320 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -474.796632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.796632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.564129 (E_RNA) where: Base-Base interactions energy: -326.344 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.057 local terms energy: -149.162545 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -443.718836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.718836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.059233 (E_RNA) where: Base-Base interactions energy: -308.486 where: short stacking energy: -118.890 Base-Backbone interact. energy: -1.055 local terms energy: -134.518529 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -469.756930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.756930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.052469 (E_RNA) where: Base-Base interactions energy: -329.005 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.014 local terms energy: -141.033357 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -470.663867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.663867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.054569 (E_RNA) where: Base-Base interactions energy: -322.992 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.003 local terms energy: -148.059609 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -429.115384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.115384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.766411 (E_RNA) where: Base-Base interactions energy: -282.818 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.303 local terms energy: -146.645024 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -402.613120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.613120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.997788 (E_RNA) where: Base-Base interactions energy: -276.049 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.885 local terms energy: -126.063297 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -379.256601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.256601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.691300 (E_RNA) where: Base-Base interactions energy: -252.837 where: short stacking energy: -101.005 Base-Backbone interact. energy: -0.298 local terms energy: -126.556047 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -372.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877643 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -103.655 Base-Backbone interact. energy: -1.473 local terms energy: -103.701947 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -508.047782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.232223 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.053 local terms energy: -152.662706 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -496.840187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.840187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045765 (E_RNA) where: Base-Base interactions energy: -345.224 where: short stacking energy: -150.998 Base-Backbone interact. energy: 1.348 local terms energy: -153.170252 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -478.559754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.559754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.938111 (E_RNA) where: Base-Base interactions energy: -333.198 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.005 local terms energy: -145.735027 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -470.635349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.635349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.906513 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.434 local terms energy: -129.186680 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -454.947740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.947740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.080797 (E_RNA) where: Base-Base interactions energy: -315.425 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.449 local terms energy: -139.206800 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -455.153537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.153537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.426383 (E_RNA) where: Base-Base interactions energy: -310.724 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.165 local terms energy: -144.537839 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -443.400930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.400930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.728564 (E_RNA) where: Base-Base interactions energy: -315.427 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.118 local terms energy: -128.183178 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -399.935457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.307038 (E_RNA) where: Base-Base interactions energy: -274.504 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.242 local terms energy: -125.561128 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -374.479414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.479414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.916071 (E_RNA) where: Base-Base interactions energy: -265.427 where: short stacking energy: -94.674 Base-Backbone interact. energy: -0.171 local terms energy: -109.318257 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -392.978016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.978016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.235993 (E_RNA) where: Base-Base interactions energy: -278.891 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.831 local terms energy: -113.514037 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -502.991116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.991116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.456178 (E_RNA) where: Base-Base interactions energy: -345.440 where: short stacking energy: -146.527 Base-Backbone interact. energy: -2.739 local terms energy: -155.276585 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -493.662428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726299 (E_RNA) where: Base-Base interactions energy: -339.994 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.060 local terms energy: -153.672428 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -475.533170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.533170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.961906 (E_RNA) where: Base-Base interactions energy: -336.893 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.902 local terms energy: -138.167060 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -479.714194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.714194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.010664 (E_RNA) where: Base-Base interactions energy: -337.090 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.880 local terms energy: -142.040931 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -470.012529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.012529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.403998 (E_RNA) where: Base-Base interactions energy: -322.170 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.094 local terms energy: -148.140646 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -443.664391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.664391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.981956 (E_RNA) where: Base-Base interactions energy: -306.759 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.077 local terms energy: -137.146235 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -402.970450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.970450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.358146 (E_RNA) where: Base-Base interactions energy: -276.801 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.835 local terms energy: -125.722595 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -426.339674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.339674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.578820 (E_RNA) where: Base-Base interactions energy: -290.336 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.342 local terms energy: -135.901180 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -374.144295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.144295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.750941 (E_RNA) where: Base-Base interactions energy: -260.102 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.369 local terms energy: -114.279623 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -375.451235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.451235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.885296 (E_RNA) where: Base-Base interactions energy: -258.371 where: short stacking energy: -101.629 Base-Backbone interact. energy: 2.573 local terms energy: -120.087311 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -509.411921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.411921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675244 (E_RNA) where: Base-Base interactions energy: -343.717 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.070 local terms energy: -165.888175 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -509.229219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.229219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.407846 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -147.310 Base-Backbone interact. energy: -1.332 local terms energy: -157.259059 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -486.300073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.300073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.802704 (E_RNA) where: Base-Base interactions energy: -347.078 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.112 local terms energy: -139.612786 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -479.036103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.036103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.639166 (E_RNA) where: Base-Base interactions energy: -330.556 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.117 local terms energy: -148.965665 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -470.653740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.653740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.978961 (E_RNA) where: Base-Base interactions energy: -323.293 where: short stacking energy: -143.203 Base-Backbone interact. energy: 0.395 local terms energy: -148.081201 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -426.252546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.252546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.560677 (E_RNA) where: Base-Base interactions energy: -291.961 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.182 local terms energy: -134.417864 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -447.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.325129 (E_RNA) where: Base-Base interactions energy: -314.194 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.687 local terms energy: -133.444354 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -408.606164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.606164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.863387 (E_RNA) where: Base-Base interactions energy: -283.341 where: short stacking energy: -111.022 Base-Backbone interact. energy: -1.231 local terms energy: -124.291249 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -377.956321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.956321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.402866 (E_RNA) where: Base-Base interactions energy: -251.752 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.218 local terms energy: -126.432082 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -350.161115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.266723 (E_RNA) where: Base-Base interactions energy: -244.555 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.328 local terms energy: -105.384140 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -509.849147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.849147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.927216 (E_RNA) where: Base-Base interactions energy: -349.637 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.021 local terms energy: -160.269165 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -501.771085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.771085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881191 (E_RNA) where: Base-Base interactions energy: -341.462 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.485 local terms energy: -159.934188 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -493.137813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372958 (E_RNA) where: Base-Base interactions energy: -340.308 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.930 local terms energy: -152.135065 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -466.993675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.993675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.453833 (E_RNA) where: Base-Base interactions energy: -332.673 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.814 local terms energy: -133.966606 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -450.750993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.750993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.453932 (E_RNA) where: Base-Base interactions energy: -316.125 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.652 local terms energy: -134.677521 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -432.455983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.455983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.510828 (E_RNA) where: Base-Base interactions energy: -285.053 where: short stacking energy: -119.058 Base-Backbone interact. energy: -1.071 local terms energy: -146.386029 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -443.216607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.216607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.632042 (E_RNA) where: Base-Base interactions energy: -310.678 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.604 local terms energy: -132.350302 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -415.901378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.901378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.855521 (E_RNA) where: Base-Base interactions energy: -290.193 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.740 local terms energy: -125.922312 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -380.055501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.055501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.355361 (E_RNA) where: Base-Base interactions energy: -285.315 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.266 local terms energy: -94.775087 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -373.786483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.786483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.534073 (E_RNA) where: Base-Base interactions energy: -257.302 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.199 local terms energy: -117.033348 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -519.689192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.689192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287757 (E_RNA) where: Base-Base interactions energy: -360.634 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.369 local terms energy: -159.284956 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.765 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: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -498.130285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606533 (E_RNA) where: Base-Base interactions energy: -340.563 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.004 local terms energy: -158.039638 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -475.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.132621 (E_RNA) where: Base-Base interactions energy: -324.816 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.977 local terms energy: -150.339940 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -485.835286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.835286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.997941 (E_RNA) where: Base-Base interactions energy: -338.433 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.503 local terms energy: -147.062578 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -440.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.612790 (E_RNA) where: Base-Base interactions energy: -300.276 where: short stacking energy: -128.636 Base-Backbone interact. energy: 1.996 local terms energy: -142.333075 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -454.138020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.138020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.383646 (E_RNA) where: Base-Base interactions energy: -315.358 where: short stacking energy: -119.078 Base-Backbone interact. energy: -1.076 local terms energy: -137.949874 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -447.128739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.128739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.302905 (E_RNA) where: Base-Base interactions energy: -306.976 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.376 local terms energy: -139.950808 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -375.599952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.599952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.854132 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -104.911 Base-Backbone interact. energy: -0.897 local terms energy: -111.573961 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -401.045089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.045089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.768267 (E_RNA) where: Base-Base interactions energy: -289.828 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.135 local terms energy: -111.805255 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -363.777953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.777953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.804290 (E_RNA) where: Base-Base interactions energy: -250.704 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.497 local terms energy: -113.603112 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -509.740628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.844892 (E_RNA) where: Base-Base interactions energy: -353.759 where: short stacking energy: -156.818 Base-Backbone interact. energy: -1.631 local terms energy: -154.454755 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -507.941725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.941725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.439616 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.970 local terms energy: -151.270082 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -480.122666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.122666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.184106 (E_RNA) where: Base-Base interactions energy: -340.603 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.279 local terms energy: -139.301357 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -475.044542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.044542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.164878 (E_RNA) where: Base-Base interactions energy: -332.856 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.243 local terms energy: -142.065508 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -445.349759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.349759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.671379 (E_RNA) where: Base-Base interactions energy: -316.307 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.180 local terms energy: -129.184774 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -432.210732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.210732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.239040 (E_RNA) where: Base-Base interactions energy: -297.708 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.235 local terms energy: -135.296721 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -433.392651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.392651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.630432 (E_RNA) where: Base-Base interactions energy: -303.837 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.437 local terms energy: -129.356767 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -408.489542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.489542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.872785 (E_RNA) where: Base-Base interactions energy: -294.438 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.889 local terms energy: -113.545292 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -436.106612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.106612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.786895 (E_RNA) where: Base-Base interactions energy: -308.767 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.673 local terms energy: -127.346173 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -364.349571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.349571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.008349 (E_RNA) where: Base-Base interactions energy: -256.690 where: short stacking energy: -117.018 Base-Backbone interact. energy: 0.663 local terms energy: -108.980935 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -505.300461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.300461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656488 (E_RNA) where: Base-Base interactions energy: -340.355 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.101 local terms energy: -165.200788 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -501.336507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.336507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.285634 (E_RNA) where: Base-Base interactions energy: -349.501 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.028 local terms energy: -152.756388 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.949 (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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -486.805280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.805280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039868 (E_RNA) where: Base-Base interactions energy: -345.054 where: short stacking energy: -145.205 Base-Backbone interact. energy: 0.361 local terms energy: -142.346478 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -479.729032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.031949 (E_RNA) where: Base-Base interactions energy: -333.610 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.062 local terms energy: -146.359779 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -461.542538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.542538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.918542 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -137.358 Base-Backbone interact. energy: -1.135 local terms energy: -140.557049 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -450.693324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778668 (E_RNA) where: Base-Base interactions energy: -317.189 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.745 local terms energy: -132.844840 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -418.206724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.206724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.405746 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.130 local terms energy: -125.377373 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -416.371039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.371039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.564656 (E_RNA) where: Base-Base interactions energy: -294.701 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.013 local terms energy: -121.850918 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -425.626372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.626372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.678789 (E_RNA) where: Base-Base interactions energy: -298.029 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.658 local terms energy: -126.992585 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -356.114130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.114130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.816147 (E_RNA) where: Base-Base interactions energy: -242.453 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.934 local terms energy: -113.428767 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -516.307074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.307074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.673795 (E_RNA) where: Base-Base interactions energy: -361.632 where: short stacking energy: -152.689 Base-Backbone interact. energy: -1.851 local terms energy: -153.191287 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -495.847192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.001989 (E_RNA) where: Base-Base interactions energy: -336.106 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.493 local terms energy: -159.402407 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -471.353837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.353837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.658958 (E_RNA) where: Base-Base interactions energy: -340.089 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.799 local terms energy: -130.770077 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -482.229559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.229559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742162 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -150.391 Base-Backbone interact. energy: -1.461 local terms energy: -157.435085 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -449.139860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.139860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.417322 (E_RNA) where: Base-Base interactions energy: -307.547 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.152 local terms energy: -141.718841 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -435.217561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.217561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.272056 (E_RNA) where: Base-Base interactions energy: -301.776 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.080 local terms energy: -134.416235 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -416.796969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.796969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.454286 (E_RNA) where: Base-Base interactions energy: -292.722 where: short stacking energy: -124.055 Base-Backbone interact. energy: -0.171 local terms energy: -124.561391 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -415.175163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.382779 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.751 local terms energy: -126.041980 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -379.345718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.345718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383427 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -101.639 Base-Backbone interact. energy: -0.183 local terms energy: -120.781908 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 1.038 (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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -383.028674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.028674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.498213 (E_RNA) where: Base-Base interactions energy: -284.269 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.622 local terms energy: -98.607116 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -10.839 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -512.952936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.952936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.183445 (E_RNA) where: Base-Base interactions energy: -354.142 where: short stacking energy: -159.432 Base-Backbone interact. energy: -2.531 local terms energy: -156.511256 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -495.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.358118 (E_RNA) where: Base-Base interactions energy: -332.596 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.286 local terms energy: -162.476161 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -483.310090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.310090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373745 (E_RNA) where: Base-Base interactions energy: -331.928 where: short stacking energy: -144.782 Base-Backbone interact. energy: -1.661 local terms energy: -149.785329 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -493.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730385 (E_RNA) where: Base-Base interactions energy: -350.089 where: short stacking energy: -156.073 Base-Backbone interact. energy: 0.778 local terms energy: -144.419125 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -463.960451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.960451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.818930 (E_RNA) where: Base-Base interactions energy: -326.491 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.225 local terms energy: -138.102761 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -452.022496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.022496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.868742 (E_RNA) where: Base-Base interactions energy: -329.036 where: short stacking energy: -137.599 Base-Backbone interact. energy: 0.683 local terms energy: -124.516004 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -421.654466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.654466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.377379 (E_RNA) where: Base-Base interactions energy: -287.200 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.682 local terms energy: -134.495692 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -404.873987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.873987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.392945 (E_RNA) where: Base-Base interactions energy: -284.798 where: short stacking energy: -118.786 Base-Backbone interact. energy: -1.003 local terms energy: -119.592507 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -365.084443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.084443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.751887 (E_RNA) where: Base-Base interactions energy: -247.230 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.208 local terms energy: -118.313872 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -394.194788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.194788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.584043 (E_RNA) where: Base-Base interactions energy: -281.480 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.360 local terms energy: -112.743750 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -510.112109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.112109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.446617 (E_RNA) where: Base-Base interactions energy: -356.874 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.682 local terms energy: -152.890450 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -494.244484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.244484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.461519 (E_RNA) where: Base-Base interactions energy: -340.429 where: short stacking energy: -152.428 Base-Backbone interact. energy: 0.240 local terms energy: -154.272253 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -499.107814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418629 (E_RNA) where: Base-Base interactions energy: -350.438 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.205 local terms energy: -148.775125 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -482.853004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.853004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.252873 (E_RNA) where: Base-Base interactions energy: -333.252 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.013 local terms energy: -149.988453 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -472.267415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.267415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.334788 (E_RNA) where: Base-Base interactions energy: -331.311 where: short stacking energy: -148.500 Base-Backbone interact. energy: -0.586 local terms energy: -140.437222 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -435.196373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.196373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.368613 (E_RNA) where: Base-Base interactions energy: -298.253 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.634 local terms energy: -136.480975 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -418.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.299951 (E_RNA) where: Base-Base interactions energy: -295.408 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.449 local terms energy: -123.442622 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -410.431771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.431771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.673185 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.045 local terms energy: -130.446791 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -383.999241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.999241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.364463 (E_RNA) where: Base-Base interactions energy: -269.505 where: short stacking energy: -111.938 Base-Backbone interact. energy: -1.255 local terms energy: -113.604159 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -371.242545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.242545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.354935 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -94.875 Base-Backbone interact. energy: -0.873 local terms energy: -111.986926 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -512.004322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.004322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.159516 (E_RNA) where: Base-Base interactions energy: -361.658 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.076 local terms energy: -150.425257 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -500.151333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.151333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.437926 (E_RNA) where: Base-Base interactions energy: -356.735 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.005 local terms energy: -143.697955 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -485.718318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.156879 (E_RNA) where: Base-Base interactions energy: -334.623 where: short stacking energy: -147.338 Base-Backbone interact. energy: -1.595 local terms energy: -149.938283 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -485.739177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.967663 (E_RNA) where: Base-Base interactions energy: -332.120 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.539 local terms energy: -153.308119 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -461.497892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.497892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097247 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.611 local terms energy: -142.193834 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -42.298 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -424.950308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.950308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.439819 (E_RNA) where: Base-Base interactions energy: -287.119 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.720 local terms energy: -137.601158 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -422.102510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.102510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.191865 (E_RNA) where: Base-Base interactions energy: -298.647 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.140 local terms energy: -123.405031 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -391.645757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.645757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.398633 (E_RNA) where: Base-Base interactions energy: -274.942 where: short stacking energy: -107.277 Base-Backbone interact. energy: 0.035 local terms energy: -117.491690 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -415.737738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.737738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.375235 (E_RNA) where: Base-Base interactions energy: -298.500 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.649 local terms energy: -117.226611 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -403.586609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.586609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.237087 (E_RNA) where: Base-Base interactions energy: -276.825 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.454 local terms energy: -126.957650 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -507.149673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.149673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.214218 (E_RNA) where: Base-Base interactions energy: -344.187 where: short stacking energy: -152.600 Base-Backbone interact. energy: -1.050 local terms energy: -161.977516 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -485.197952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.197952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.563986 (E_RNA) where: Base-Base interactions energy: -345.538 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.435 local terms energy: -139.591467 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -499.933495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.368817 (E_RNA) where: Base-Base interactions energy: -341.915 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.446 local terms energy: -158.007989 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -485.333965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.333965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.758082 (E_RNA) where: Base-Base interactions energy: -340.504 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.521 local terms energy: -144.733059 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -467.064725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.064725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.801847 (E_RNA) where: Base-Base interactions energy: -336.876 where: short stacking energy: -143.278 Base-Backbone interact. energy: -0.181 local terms energy: -130.744741 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -422.839848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.839848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.248817 (E_RNA) where: Base-Base interactions energy: -287.003 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.308 local terms energy: -135.938616 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -401.151044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.151044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.423478 (E_RNA) where: Base-Base interactions energy: -284.160 where: short stacking energy: -125.264 Base-Backbone interact. energy: 0.388 local terms energy: -117.652337 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -400.123908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.123908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.323063 (E_RNA) where: Base-Base interactions energy: -290.902 where: short stacking energy: -126.085 Base-Backbone interact. energy: 1.436 local terms energy: -110.857044 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -408.198880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.198880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.769698 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -123.407 Base-Backbone interact. energy: -0.315 local terms energy: -128.553588 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -404.518020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.518020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.766393 (E_RNA) where: Base-Base interactions energy: -287.529 where: short stacking energy: -127.512 Base-Backbone interact. energy: -0.890 local terms energy: -116.347673 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -499.283984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.283984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.895943 (E_RNA) where: Base-Base interactions energy: -346.516 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.562 local terms energy: -152.818648 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -493.119961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.119961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279275 (E_RNA) where: Base-Base interactions energy: -343.590 where: short stacking energy: -154.334 Base-Backbone interact. energy: 2.515 local terms energy: -152.203964 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -488.824012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.103295 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.662 local terms energy: -153.973560 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -470.387406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.387406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.611785 (E_RNA) where: Base-Base interactions energy: -329.062 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.973 local terms energy: -140.576670 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -473.405354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.405354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.608359 (E_RNA) where: Base-Base interactions energy: -321.221 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.247 local terms energy: -152.140072 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -415.782510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.782510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.274440 (E_RNA) where: Base-Base interactions energy: -279.973 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.567 local terms energy: -135.734112 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -415.440735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.440735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.746958 (E_RNA) where: Base-Base interactions energy: -286.907 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.061 local terms energy: -128.779719 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -426.087583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.087583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.148340 (E_RNA) where: Base-Base interactions energy: -295.060 where: short stacking energy: -128.423 Base-Backbone interact. energy: -0.263 local terms energy: -130.825876 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -386.925984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.925984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.271787 (E_RNA) where: Base-Base interactions energy: -261.481 where: short stacking energy: -103.599 Base-Backbone interact. energy: -1.363 local terms energy: -124.427833 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -380.722095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.722095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.200265 (E_RNA) where: Base-Base interactions energy: -270.370 where: short stacking energy: -111.976 Base-Backbone interact. energy: -0.625 local terms energy: -110.205459 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -513.352878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.352878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456823 (E_RNA) where: Base-Base interactions energy: -351.932 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.924 local terms energy: -160.600513 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -499.748725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.748725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.860800 (E_RNA) where: Base-Base interactions energy: -352.532 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.278 local terms energy: -147.050617 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -470.540768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.540768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.073718 (E_RNA) where: Base-Base interactions energy: -329.345 where: short stacking energy: -141.305 Base-Backbone interact. energy: -1.147 local terms energy: -140.582153 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -465.116012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.116012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704797 (E_RNA) where: Base-Base interactions energy: -317.232 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.067 local terms energy: -148.405778 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -474.279613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.279613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.728987 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -145.891 Base-Backbone interact. energy: -0.542 local terms energy: -150.156282 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -410.524180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.524180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.003112 (E_RNA) where: Base-Base interactions energy: -288.745 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.247 local terms energy: -122.011621 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -439.274157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.274157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.329944 (E_RNA) where: Base-Base interactions energy: -312.070 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.106 local terms energy: -127.153508 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -412.687497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.687497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.973540 (E_RNA) where: Base-Base interactions energy: -292.376 where: short stacking energy: -128.212 Base-Backbone interact. energy: -0.255 local terms energy: -120.343437 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -399.096266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.096266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.475140 (E_RNA) where: Base-Base interactions energy: -277.329 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.356 local terms energy: -121.790410 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -398.796596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.796596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.922129 (E_RNA) where: Base-Base interactions energy: -267.482 where: short stacking energy: -115.821 Base-Backbone interact. energy: -0.439 local terms energy: -131.001686 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -498.586890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.586890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916680 (E_RNA) where: Base-Base interactions energy: -356.701 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.125 local terms energy: -142.091034 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -518.386623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.386623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017400 (E_RNA) where: Base-Base interactions energy: -352.316 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.235 local terms energy: -166.466620 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -462.537227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.537227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956940 (E_RNA) where: Base-Base interactions energy: -317.600 where: short stacking energy: -134.809 Base-Backbone interact. energy: -1.286 local terms energy: -144.070729 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -480.184664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.184664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.673386 (E_RNA) where: Base-Base interactions energy: -339.133 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.342 local terms energy: -141.198432 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -456.918465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.918465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.357048 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -126.561 Base-Backbone interact. energy: 0.081 local terms energy: -139.200492 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -436.050142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.050142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.504021 (E_RNA) where: Base-Base interactions energy: -306.405 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.464 local terms energy: -129.635083 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -31.187 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: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -422.071748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.071748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.927163 (E_RNA) where: Base-Base interactions energy: -294.652 where: short stacking energy: -117.618 Base-Backbone interact. energy: 0.181 local terms energy: -128.457011 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -393.177417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.177417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.294140 (E_RNA) where: Base-Base interactions energy: -268.789 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.563 local terms energy: -123.941451 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -379.988561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.988561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.169184 (E_RNA) where: Base-Base interactions energy: -267.099 where: short stacking energy: -106.972 Base-Backbone interact. energy: -0.366 local terms energy: -112.704607 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -396.309824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.309824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.163340 (E_RNA) where: Base-Base interactions energy: -263.731 where: short stacking energy: -110.526 Base-Backbone interact. energy: -0.092 local terms energy: -133.339574 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -509.315860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.315860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.791708 (E_RNA) where: Base-Base interactions energy: -346.646 where: short stacking energy: -153.332 Base-Backbone interact. energy: 0.499 local terms energy: -163.644458 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -486.989498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.989498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.188206 (E_RNA) where: Base-Base interactions energy: -355.898 where: short stacking energy: -156.363 Base-Backbone interact. energy: -1.547 local terms energy: -129.743438 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -489.692043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.692043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.187889 (E_RNA) where: Base-Base interactions energy: -344.751 where: short stacking energy: -147.160 Base-Backbone interact. energy: -1.112 local terms energy: -144.324828 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -460.223958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.223958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.429639 (E_RNA) where: Base-Base interactions energy: -317.509 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.726 local terms energy: -142.195214 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -469.853686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.853686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.970553 (E_RNA) where: Base-Base interactions energy: -328.834 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.877 local terms energy: -140.259276 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -447.456559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.456559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.928010 (E_RNA) where: Base-Base interactions energy: -304.932 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.817 local terms energy: -142.178903 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -392.261903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.261903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.877144 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -110.785 Base-Backbone interact. energy: -0.966 local terms energy: -131.742075 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -397.389116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.389116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.092013 (E_RNA) where: Base-Base interactions energy: -284.594 where: short stacking energy: -115.675 Base-Backbone interact. energy: -1.035 local terms energy: -112.463264 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -368.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.157500 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -110.405 Base-Backbone interact. energy: -0.148 local terms energy: -106.633438 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -380.600507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.600507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.152396 (E_RNA) where: Base-Base interactions energy: -270.904 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.606 local terms energy: -109.642964 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -521.626732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.626732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021970 (E_RNA) where: Base-Base interactions energy: -363.315 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.758 local terms energy: -157.949400 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -502.456782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.456782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.730114 (E_RNA) where: Base-Base interactions energy: -347.388 where: short stacking energy: -155.814 Base-Backbone interact. energy: -1.253 local terms energy: -154.089339 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -471.015028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.015028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.922895 (E_RNA) where: Base-Base interactions energy: -323.660 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.727 local terms energy: -148.536278 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -476.659706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.659706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.849429 (E_RNA) where: Base-Base interactions energy: -328.822 where: short stacking energy: -138.056 Base-Backbone interact. energy: 2.401 local terms energy: -150.428851 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -461.561313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.561313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.051100 (E_RNA) where: Base-Base interactions energy: -323.418 where: short stacking energy: -144.744 Base-Backbone interact. energy: 0.212 local terms energy: -138.845158 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -448.219119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.219119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.705442 (E_RNA) where: Base-Base interactions energy: -306.639 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.428 local terms energy: -141.638581 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -388.703404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.703404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.175191 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.569 local terms energy: -119.420495 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -397.191025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.191025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.444612 (E_RNA) where: Base-Base interactions energy: -275.203 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.245 local terms energy: -122.997435 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -375.690287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.690287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.608584 (E_RNA) where: Base-Base interactions energy: -272.721 where: short stacking energy: -112.505 Base-Backbone interact. energy: -0.834 local terms energy: -103.054175 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -17.667 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -398.870834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.870834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.467092 (E_RNA) where: Base-Base interactions energy: -287.809 where: short stacking energy: -114.694 Base-Backbone interact. energy: -0.275 local terms energy: -111.383280 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -512.013443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.013443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.515219 (E_RNA) where: Base-Base interactions energy: -350.996 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.215 local terms energy: -161.304724 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -494.702536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.702536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881516 (E_RNA) where: Base-Base interactions energy: -335.651 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.055 local terms energy: -159.175810 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -482.103376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.103376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.427472 (E_RNA) where: Base-Base interactions energy: -330.170 where: short stacking energy: -148.331 Base-Backbone interact. energy: -0.936 local terms energy: -151.321150 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -452.792789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.792789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.560754 (E_RNA) where: Base-Base interactions energy: -303.239 where: short stacking energy: -133.305 Base-Backbone interact. energy: -1.850 local terms energy: -149.471827 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -464.778146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.242562 (E_RNA) where: Base-Base interactions energy: -311.367 where: short stacking energy: -138.836 Base-Backbone interact. energy: -1.552 local terms energy: -152.323431 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -453.951068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.951068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.417458 (E_RNA) where: Base-Base interactions energy: -310.583 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.399 local terms energy: -143.435029 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -401.418476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.418476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.344709 (E_RNA) where: Base-Base interactions energy: -283.532 where: short stacking energy: -120.481 Base-Backbone interact. energy: -0.380 local terms energy: -118.433000 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -390.431924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.431924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.661824 (E_RNA) where: Base-Base interactions energy: -275.597 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.610 local terms energy: -114.455265 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -413.368832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.368832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.082594 (E_RNA) where: Base-Base interactions energy: -288.559 where: short stacking energy: -112.058 Base-Backbone interact. energy: 0.526 local terms energy: -126.049570 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -374.902883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.902883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.989335 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -107.970 Base-Backbone interact. energy: -1.002 local terms energy: -110.394735 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -506.073593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.073593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.509700 (E_RNA) where: Base-Base interactions energy: -339.916 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.304 local terms energy: -166.289628 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -497.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.802031 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -151.982 Base-Backbone interact. energy: -1.137 local terms energy: -161.991935 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -481.044871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.044871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.308279 (E_RNA) where: Base-Base interactions energy: -327.413 where: short stacking energy: -127.325 Base-Backbone interact. energy: -0.558 local terms energy: -153.336750 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -460.002140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.002140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.210104 (E_RNA) where: Base-Base interactions energy: -320.539 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.063 local terms energy: -141.607690 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -36.740 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -456.404442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.404442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.024764 (E_RNA) where: Base-Base interactions energy: -318.347 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.018 local terms energy: -138.659911 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -446.962801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.962801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.102045 (E_RNA) where: Base-Base interactions energy: -308.396 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.514 local terms energy: -138.191609 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -408.281741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.281741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.586082 (E_RNA) where: Base-Base interactions energy: -280.152 where: short stacking energy: -122.216 Base-Backbone interact. energy: 0.650 local terms energy: -129.084742 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -408.263200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.263200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.676390 (E_RNA) where: Base-Base interactions energy: -292.719 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.258 local terms energy: -115.699349 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -384.782924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.782924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.222149 (E_RNA) where: Base-Base interactions energy: -261.248 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.469 local terms energy: -123.504638 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -381.020710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.020710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.158295 (E_RNA) where: Base-Base interactions energy: -268.072 where: short stacking energy: -108.668 Base-Backbone interact. energy: -0.699 local terms energy: -112.387423 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -503.844215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.844215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.017122 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.367 local terms energy: -153.615231 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -501.356114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.356114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.892504 (E_RNA) where: Base-Base interactions energy: -351.342 where: short stacking energy: -150.001 Base-Backbone interact. energy: -1.172 local terms energy: -149.378515 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -481.120704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.120704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.121966 (E_RNA) where: Base-Base interactions energy: -333.826 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.800 local terms energy: -148.495816 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -42.671 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -487.919269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.919269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.045872 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.925 local terms energy: -157.387972 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -448.981257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.981257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.176903 (E_RNA) where: Base-Base interactions energy: -315.668 where: short stacking energy: -127.299 Base-Backbone interact. energy: -1.528 local terms energy: -131.981593 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -430.202661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.202661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.266626 (E_RNA) where: Base-Base interactions energy: -306.385 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.579 local terms energy: -123.302448 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -404.229970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.229970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.695831 (E_RNA) where: Base-Base interactions energy: -285.498 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.964 local terms energy: -118.233833 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -409.988218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.988218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.305066 (E_RNA) where: Base-Base interactions energy: -296.196 where: short stacking energy: -127.573 Base-Backbone interact. energy: 0.809 local terms energy: -114.918537 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -397.670358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.670358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.496513 (E_RNA) where: Base-Base interactions energy: -275.658 where: short stacking energy: -102.906 Base-Backbone interact. energy: 0.081 local terms energy: -122.918926 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -376.018105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.018105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.700307 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.671 local terms energy: -118.193583 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.682 (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: 471 Temperature: 0.900000 Total energy: -523.644445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.646939 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -162.790 Base-Backbone interact. energy: -1.210 local terms energy: -158.441653 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.002 (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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -504.219808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.739621 (E_RNA) where: Base-Base interactions energy: -348.220 where: short stacking energy: -159.631 Base-Backbone interact. energy: 1.514 local terms energy: -160.033378 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -493.672287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.159233 (E_RNA) where: Base-Base interactions energy: -344.365 where: short stacking energy: -137.880 Base-Backbone interact. energy: -0.431 local terms energy: -149.363191 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -492.461439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.461439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.789131 (E_RNA) where: Base-Base interactions energy: -329.461 where: short stacking energy: -150.539 Base-Backbone interact. energy: 1.212 local terms energy: -164.539936 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -472.811756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.811756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.032572 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -153.285 Base-Backbone interact. energy: 0.216 local terms energy: -140.599966 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -452.783482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.783482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.868214 (E_RNA) where: Base-Base interactions energy: -316.185 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.102 local terms energy: -136.581142 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -404.649000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.649000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.824994 (E_RNA) where: Base-Base interactions energy: -275.568 where: short stacking energy: -110.032 Base-Backbone interact. energy: -0.102 local terms energy: -129.154928 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -445.382033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.675283 (E_RNA) where: Base-Base interactions energy: -325.034 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.120 local terms energy: -120.521693 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -399.333176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.333176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.684983 (E_RNA) where: Base-Base interactions energy: -286.703 where: short stacking energy: -115.544 Base-Backbone interact. energy: 0.694 local terms energy: -113.675547 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -372.170182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.170182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.422224 (E_RNA) where: Base-Base interactions energy: -255.222 where: short stacking energy: -115.374 Base-Backbone interact. energy: -0.774 local terms energy: -116.425634 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -496.078105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.078105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.205541 (E_RNA) where: Base-Base interactions energy: -336.062 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.176 local terms energy: -161.966812 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -484.662971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.662971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.910375 (E_RNA) where: Base-Base interactions energy: -327.571 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.370 local terms energy: -156.969045 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -483.759637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.759637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224571 (E_RNA) where: Base-Base interactions energy: -325.446 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.473 local terms energy: -159.252055 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -482.125542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.125542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.660478 (E_RNA) where: Base-Base interactions energy: -330.162 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.323 local terms energy: -152.175456 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -457.612939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.612939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.837007 (E_RNA) where: Base-Base interactions energy: -319.219 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.201 local terms energy: -138.416833 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -458.589747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.589747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.870128 (E_RNA) where: Base-Base interactions energy: -311.405 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.185 local terms energy: -148.280217 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -441.100137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.100137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.279966 (E_RNA) where: Base-Base interactions energy: -309.162 where: short stacking energy: -138.518 Base-Backbone interact. energy: 1.256 local terms energy: -134.373970 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -387.306991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.306991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.691993 (E_RNA) where: Base-Base interactions energy: -255.797 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.193 local terms energy: -131.702292 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -372.622707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.923800 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.326 local terms energy: -112.884902 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -382.799967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.799967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.196592 (E_RNA) where: Base-Base interactions energy: -262.169 where: short stacking energy: -105.911 Base-Backbone interact. energy: -1.633 local terms energy: -119.395270 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -499.163175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.163175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.933579 (E_RNA) where: Base-Base interactions energy: -339.226 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.042 local terms energy: -161.665773 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -501.771443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.771443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074394 (E_RNA) where: Base-Base interactions energy: -342.203 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.580 local terms energy: -159.291961 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -42.930 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: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -476.042987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.042987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224630 (E_RNA) where: Base-Base interactions energy: -326.641 where: short stacking energy: -152.911 Base-Backbone interact. energy: 0.314 local terms energy: -149.897954 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -468.719046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.719046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.836607 (E_RNA) where: Base-Base interactions energy: -321.872 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.364 local terms energy: -146.600940 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -457.935321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.935321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.581301 (E_RNA) where: Base-Base interactions energy: -322.751 where: short stacking energy: -129.765 Base-Backbone interact. energy: 0.573 local terms energy: -136.403324 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -448.439950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.951282 (E_RNA) where: Base-Base interactions energy: -310.672 where: short stacking energy: -126.749 Base-Backbone interact. energy: -0.663 local terms energy: -137.616442 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -429.543724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.543724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.806058 (E_RNA) where: Base-Base interactions energy: -299.054 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.403 local terms energy: -130.349136 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -393.742786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.742786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.826267 (E_RNA) where: Base-Base interactions energy: -277.579 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.450 local terms energy: -115.797395 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -384.928705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.928705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.235471 (E_RNA) where: Base-Base interactions energy: -267.947 where: short stacking energy: -112.509 Base-Backbone interact. energy: 0.127 local terms energy: -117.415612 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -361.956314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.956314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.231691 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.832 local terms energy: -111.051446 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -510.784352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.784352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.969587 (E_RNA) where: Base-Base interactions energy: -352.514 where: short stacking energy: -157.660 Base-Backbone interact. energy: 0.608 local terms energy: -159.063250 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -488.459474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.459474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.503760 (E_RNA) where: Base-Base interactions energy: -335.603 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.009 local terms energy: -154.892197 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -479.881633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.881633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.651933 (E_RNA) where: Base-Base interactions energy: -310.939 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.956 local terms energy: -168.757528 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -470.829886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.829886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.750549 (E_RNA) where: Base-Base interactions energy: -318.817 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.023 local terms energy: -152.910682 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -42.593 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: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -461.308978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.308978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.424833 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.452 local terms energy: -122.840516 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -453.455972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.455972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696212 (E_RNA) where: Base-Base interactions energy: -304.677 where: short stacking energy: -125.544 Base-Backbone interact. energy: -0.353 local terms energy: -148.665922 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -426.565071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.565071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.089914 (E_RNA) where: Base-Base interactions energy: -301.094 where: short stacking energy: -123.872 Base-Backbone interact. energy: 5.013 local terms energy: -131.009124 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -403.878485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.878485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.417664 (E_RNA) where: Base-Base interactions energy: -294.002 where: short stacking energy: -123.649 Base-Backbone interact. energy: -0.561 local terms energy: -109.854696 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -404.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.658198 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.171 local terms energy: -118.928621 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -360.601463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.601463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.468404 (E_RNA) where: Base-Base interactions energy: -243.658 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.151 local terms energy: -117.659953 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -515.119886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.365979 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.583 local terms energy: -155.077926 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -481.994303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.994303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.261861 (E_RNA) where: Base-Base interactions energy: -340.298 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.441 local terms energy: -141.523660 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -486.463708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.463708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.238844 (E_RNA) where: Base-Base interactions energy: -340.512 where: short stacking energy: -156.835 Base-Backbone interact. energy: -2.056 local terms energy: -146.671094 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -472.326716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.326716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.696755 (E_RNA) where: Base-Base interactions energy: -320.891 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.293 local terms energy: -151.513147 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -440.889689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.889689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.036848 (E_RNA) where: Base-Base interactions energy: -301.062 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.077 local terms energy: -139.898128 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -429.651153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.651153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.759110 (E_RNA) where: Base-Base interactions energy: -296.255 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.265 local terms energy: -133.239554 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -431.084944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.084944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.497336 (E_RNA) where: Base-Base interactions energy: -294.515 where: short stacking energy: -120.315 Base-Backbone interact. energy: 0.606 local terms energy: -137.588825 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -400.398428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.398428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.501195 (E_RNA) where: Base-Base interactions energy: -273.461 where: short stacking energy: -110.472 Base-Backbone interact. energy: -0.236 local terms energy: -126.805028 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -395.427424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.427424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.504947 (E_RNA) where: Base-Base interactions energy: -263.541 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.902 local terms energy: -131.061424 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -379.046166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.046166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.467241 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -114.846 Base-Backbone interact. energy: -1.528 local terms energy: -121.682490 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -507.860594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.860594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928087 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.471 local terms energy: -150.989580 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -475.192884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.192884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.581711 (E_RNA) where: Base-Base interactions energy: -334.395 where: short stacking energy: -148.746 Base-Backbone interact. energy: 1.353 local terms energy: -142.540011 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -473.364981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.364981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.459609 (E_RNA) where: Base-Base interactions energy: -327.523 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.059 local terms energy: -145.878397 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -468.687285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.687285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.370178 (E_RNA) where: Base-Base interactions energy: -313.858 where: short stacking energy: -147.429 Base-Backbone interact. energy: -1.168 local terms energy: -155.343254 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -473.928566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.928566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.539678 (E_RNA) where: Base-Base interactions energy: -323.459 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.216 local terms energy: -150.864107 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -428.946977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.946977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.067974 (E_RNA) where: Base-Base interactions energy: -284.494 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.068 local terms energy: -144.506332 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -419.884790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.884790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.191820 (E_RNA) where: Base-Base interactions energy: -296.611 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.202 local terms energy: -123.379211 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -424.375954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.375954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.692470 (E_RNA) where: Base-Base interactions energy: -293.551 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.144 local terms energy: -130.997623 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -423.231000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.231000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821936 (E_RNA) where: Base-Base interactions energy: -294.252 where: short stacking energy: -129.232 Base-Backbone interact. energy: -0.831 local terms energy: -128.739056 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -371.039992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.039992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025906 (E_RNA) where: Base-Base interactions energy: -256.849 where: short stacking energy: -101.831 Base-Backbone interact. energy: -1.280 local terms energy: -113.896374 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -508.930108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.930108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998033 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -148.064 Base-Backbone interact. energy: -1.091 local terms energy: -151.446653 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -504.100880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.100880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573858 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -146.049 Base-Backbone interact. energy: -1.034 local terms energy: -160.068123 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -477.921587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.921587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.031881 (E_RNA) where: Base-Base interactions energy: -324.330 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.872 local terms energy: -152.830196 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -488.950184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.293992 (E_RNA) where: Base-Base interactions energy: -338.050 where: short stacking energy: -159.535 Base-Backbone interact. energy: 0.514 local terms energy: -151.757939 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -443.272787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.272787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.669695 (E_RNA) where: Base-Base interactions energy: -303.456 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.670 local terms energy: -139.543571 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -449.381270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.381270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.877712 (E_RNA) where: Base-Base interactions energy: -314.257 where: short stacking energy: -141.311 Base-Backbone interact. energy: -1.927 local terms energy: -133.694030 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -430.859614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.859614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.044546 (E_RNA) where: Base-Base interactions energy: -290.909 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.699 local terms energy: -139.436662 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -430.228133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.228133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.687675 (E_RNA) where: Base-Base interactions energy: -295.575 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.436 local terms energy: -134.677036 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -412.575508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.575508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.815857 (E_RNA) where: Base-Base interactions energy: -284.218 where: short stacking energy: -118.030 Base-Backbone interact. energy: -0.104 local terms energy: -129.493877 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -400.005721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.005721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.243039 (E_RNA) where: Base-Base interactions energy: -272.601 where: short stacking energy: -120.862 Base-Backbone interact. energy: 0.322 local terms energy: -127.963906 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -501.356525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.356525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.558798 (E_RNA) where: Base-Base interactions energy: -343.626 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.391 local terms energy: -157.541974 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -496.327359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.327359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.825776 (E_RNA) where: Base-Base interactions energy: -345.319 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.176 local terms energy: -151.330276 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -500.793327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.074423 (E_RNA) where: Base-Base interactions energy: -345.097 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.671 local terms energy: -155.306753 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -475.852057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.852057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.061921 (E_RNA) where: Base-Base interactions energy: -325.849 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.524 local terms energy: -149.688788 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -448.326781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.326781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.890010 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.515 local terms energy: -127.082291 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -394.587251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.587251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.743125 (E_RNA) where: Base-Base interactions energy: -271.333 where: short stacking energy: -110.478 Base-Backbone interact. energy: -1.629 local terms energy: -121.780286 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -435.508924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.508924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.627895 (E_RNA) where: Base-Base interactions energy: -306.419 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.084 local terms energy: -129.125096 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -429.952961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.952961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.040996 (E_RNA) where: Base-Base interactions energy: -300.646 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.729 local terms energy: -128.665656 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -398.395169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.395169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.458791 (E_RNA) where: Base-Base interactions energy: -275.605 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.926 local terms energy: -121.927185 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -406.355825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.355825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.461208 (E_RNA) where: Base-Base interactions energy: -299.674 where: short stacking energy: -122.362 Base-Backbone interact. energy: -0.293 local terms energy: -106.493521 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -501.983637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.983637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.128340 (E_RNA) where: Base-Base interactions energy: -351.619 where: short stacking energy: -156.490 Base-Backbone interact. energy: 0.088 local terms energy: -150.596885 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -495.246923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.568335 (E_RNA) where: Base-Base interactions energy: -342.851 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.079 local terms energy: -152.637811 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -485.921145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.921145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055603 (E_RNA) where: Base-Base interactions energy: -332.723 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.721 local terms energy: -152.611823 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -472.536105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.536105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.318882 (E_RNA) where: Base-Base interactions energy: -335.089 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.306 local terms energy: -137.923982 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -42.702 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -469.735322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.735322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.089574 (E_RNA) where: Base-Base interactions energy: -320.310 where: short stacking energy: -139.199 Base-Backbone interact. energy: -1.190 local terms energy: -148.589286 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -431.837061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.837061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.018038 (E_RNA) where: Base-Base interactions energy: -305.852 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.715 local terms energy: -125.451487 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -401.700027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.700027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779869 (E_RNA) where: Base-Base interactions energy: -275.337 where: short stacking energy: -114.926 Base-Backbone interact. energy: 0.299 local terms energy: -126.741911 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -413.785079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.785079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.537626 (E_RNA) where: Base-Base interactions energy: -282.299 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.591 local terms energy: -131.647822 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -380.866579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.272064 (E_RNA) where: Base-Base interactions energy: -264.160 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.358 local terms energy: -116.753532 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -371.224536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.224536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.808274 (E_RNA) where: Base-Base interactions energy: -247.553 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.670 local terms energy: -123.585207 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -500.494655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.815994 (E_RNA) where: Base-Base interactions energy: -351.341 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.695 local terms energy: -148.780002 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -496.222707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.618654 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.565 local terms energy: -158.946283 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -479.872520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.872520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.176655 (E_RNA) where: Base-Base interactions energy: -332.752 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.393 local terms energy: -147.031684 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -488.773344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.773344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.874467 (E_RNA) where: Base-Base interactions energy: -335.338 where: short stacking energy: -147.649 Base-Backbone interact. energy: -1.268 local terms energy: -152.268919 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -456.875512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.875512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.383173 (E_RNA) where: Base-Base interactions energy: -310.191 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.037 local terms energy: -147.155081 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -455.518883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.518883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.644563 (E_RNA) where: Base-Base interactions energy: -314.532 where: short stacking energy: -141.463 Base-Backbone interact. energy: -1.283 local terms energy: -139.829119 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -430.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.415685 (E_RNA) where: Base-Base interactions energy: -300.833 where: short stacking energy: -121.295 Base-Backbone interact. energy: -1.104 local terms energy: -129.478065 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -397.267654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.267654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.441942 (E_RNA) where: Base-Base interactions energy: -266.399 where: short stacking energy: -113.475 Base-Backbone interact. energy: 0.362 local terms energy: -131.405016 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -381.120028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.120028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.448428 (E_RNA) where: Base-Base interactions energy: -253.655 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.055 local terms energy: -127.738687 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -379.854523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.230862 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.046 local terms energy: -123.990771 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -513.473411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.473411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.640288 (E_RNA) where: Base-Base interactions energy: -348.241 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.876 local terms energy: -164.523246 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -486.584633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.685679 (E_RNA) where: Base-Base interactions energy: -332.197 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.072 local terms energy: -154.416533 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -483.266191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.266191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.470479 (E_RNA) where: Base-Base interactions energy: -329.177 where: short stacking energy: -145.234 Base-Backbone interact. energy: -1.574 local terms energy: -152.719923 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -480.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.626738 (E_RNA) where: Base-Base interactions energy: -326.658 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.115 local terms energy: -153.853726 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -461.473527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.473527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.589955 (E_RNA) where: Base-Base interactions energy: -330.352 where: short stacking energy: -141.920 Base-Backbone interact. energy: 0.142 local terms energy: -131.380091 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -455.371946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.882862 (E_RNA) where: Base-Base interactions energy: -318.517 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.146 local terms energy: -137.219153 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -425.403190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.403190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.751815 (E_RNA) where: Base-Base interactions energy: -298.568 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.595 local terms energy: -126.588737 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -380.642926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.642926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.319993 (E_RNA) where: Base-Base interactions energy: -265.688 where: short stacking energy: -112.161 Base-Backbone interact. energy: 0.381 local terms energy: -116.012628 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -372.584909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.584909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.813852 (E_RNA) where: Base-Base interactions energy: -257.254 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.668 local terms energy: -114.891417 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -391.417218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.417218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789235 (E_RNA) where: Base-Base interactions energy: -275.309 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.230 local terms energy: -116.249693 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -516.090858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.090858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.298030 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.822 local terms energy: -161.832264 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -501.215124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.320981 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.714 local terms energy: -157.542361 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -484.455700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.455700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.791323 (E_RNA) where: Base-Base interactions energy: -331.863 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.027 local terms energy: -152.901248 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -467.650056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.650056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963974 (E_RNA) where: Base-Base interactions energy: -317.617 where: short stacking energy: -134.044 Base-Backbone interact. energy: -0.976 local terms energy: -149.370947 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -475.783696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.783696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.277502 (E_RNA) where: Base-Base interactions energy: -334.552 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.204 local terms energy: -141.521902 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -459.274486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.274486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.319292 (E_RNA) where: Base-Base interactions energy: -325.763 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.188 local terms energy: -133.744265 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -401.340397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.340397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.603484 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.097 local terms energy: -129.917863 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -390.613999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.613999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.719196 (E_RNA) where: Base-Base interactions energy: -260.214 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.646 local terms energy: -129.859274 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -384.060101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.060101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.792850 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -120.018 Base-Backbone interact. energy: 0.094 local terms energy: -120.237677 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -368.502712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.502712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.882538 (E_RNA) where: Base-Base interactions energy: -249.163 where: short stacking energy: -101.620 Base-Backbone interact. energy: 0.006 local terms energy: -119.725854 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -505.806932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.806932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.220653 (E_RNA) where: Base-Base interactions energy: -353.221 where: short stacking energy: -154.674 Base-Backbone interact. energy: -1.297 local terms energy: -151.702829 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -497.260897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.260897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.363319 (E_RNA) where: Base-Base interactions energy: -341.689 where: short stacking energy: -141.073 Base-Backbone interact. energy: 0.561 local terms energy: -156.235700 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -470.267227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.267227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767489 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -149.335 Base-Backbone interact. energy: 0.981 local terms energy: -145.592174 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -490.205910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.205910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.390858 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.411 local terms energy: -151.761972 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -454.450631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.450631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.649232 (E_RNA) where: Base-Base interactions energy: -323.582 where: short stacking energy: -144.142 Base-Backbone interact. energy: -1.992 local terms energy: -129.075381 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -445.483878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.483878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.147793 (E_RNA) where: Base-Base interactions energy: -314.166 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.801 local terms energy: -131.180735 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.664 (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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -398.421882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.421882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.673862 (E_RNA) where: Base-Base interactions energy: -273.484 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.306 local terms energy: -124.883970 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -401.532025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.532025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.735656 (E_RNA) where: Base-Base interactions energy: -276.243 where: short stacking energy: -121.847 Base-Backbone interact. energy: -1.146 local terms energy: -124.346709 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -373.141309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.141309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.460074 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.208 local terms energy: -119.919727 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -378.750121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.852286 (E_RNA) where: Base-Base interactions energy: -260.775 where: short stacking energy: -108.010 Base-Backbone interact. energy: -1.049 local terms energy: -117.027841 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -501.563313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.563313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.866759 (E_RNA) where: Base-Base interactions energy: -341.499 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.599 local terms energy: -159.768286 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -45.025 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -477.723311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.352961 (E_RNA) where: Base-Base interactions energy: -335.822 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.675 local terms energy: -141.856720 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -475.553799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.553799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.015414 (E_RNA) where: Base-Base interactions energy: -337.207 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.536 local terms energy: -138.272700 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -485.260115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.260115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.594767 (E_RNA) where: Base-Base interactions energy: -335.695 where: short stacking energy: -144.185 Base-Backbone interact. energy: -0.481 local terms energy: -149.419058 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -453.062522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.062522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.524215 (E_RNA) where: Base-Base interactions energy: -317.798 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.695 local terms energy: -135.031465 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -458.398001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.398001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.655900 (E_RNA) where: Base-Base interactions energy: -318.510 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.785 local terms energy: -139.361148 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -431.306186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.306186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.500361 (E_RNA) where: Base-Base interactions energy: -295.669 where: short stacking energy: -134.783 Base-Backbone interact. energy: -0.086 local terms energy: -135.744992 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -391.215451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.215451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.344586 (E_RNA) where: Base-Base interactions energy: -265.830 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.165 local terms energy: -125.350180 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -359.855273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.855273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.968172 (E_RNA) where: Base-Base interactions energy: -252.171 where: short stacking energy: -104.116 Base-Backbone interact. energy: 1.406 local terms energy: -109.203659 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -386.920599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.920599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.723672 (E_RNA) where: Base-Base interactions energy: -270.708 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.135 local terms energy: -116.880649 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -520.341224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.341224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.589683 (E_RNA) where: Base-Base interactions energy: -358.798 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.738 local terms energy: -161.054420 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -507.153517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.153517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552337 (E_RNA) where: Base-Base interactions energy: -345.980 where: short stacking energy: -155.480 Base-Backbone interact. energy: -1.919 local terms energy: -159.653802 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -43.960 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: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -478.098020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.098020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.350909 (E_RNA) where: Base-Base interactions energy: -324.137 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.383 local terms energy: -153.831525 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -466.278284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.278284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.748482 (E_RNA) where: Base-Base interactions energy: -328.349 where: short stacking energy: -135.640 Base-Backbone interact. energy: 0.827 local terms energy: -139.226388 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -456.628401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.628401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.963434 (E_RNA) where: Base-Base interactions energy: -317.700 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.846 local terms energy: -138.416699 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -466.445580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.445580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.870223 (E_RNA) where: Base-Base interactions energy: -322.936 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.166 local terms energy: -143.767649 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -444.211801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.550958 (E_RNA) where: Base-Base interactions energy: -319.090 where: short stacking energy: -138.575 Base-Backbone interact. energy: -0.412 local terms energy: -125.049459 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -370.858697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.858697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.469297 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -100.230 Base-Backbone interact. energy: -0.966 local terms energy: -113.174130 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -382.939079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.939079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.244331 (E_RNA) where: Base-Base interactions energy: -265.080 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.600 local terms energy: -117.564279 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -363.117794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.117794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.634294 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -102.406 Base-Backbone interact. energy: -0.170 local terms energy: -108.314728 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -511.897590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.897590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.079959 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -154.864 Base-Backbone interact. energy: -1.152 local terms energy: -159.752421 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -499.821574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.821574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.898365 (E_RNA) where: Base-Base interactions energy: -353.230 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.012 local terms energy: -146.655788 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -486.050951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.208304 (E_RNA) where: Base-Base interactions energy: -333.871 where: short stacking energy: -143.166 Base-Backbone interact. energy: -2.921 local terms energy: -149.416225 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -487.619793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.619793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.816073 (E_RNA) where: Base-Base interactions energy: -334.859 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.003 local terms energy: -152.954123 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -463.585279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.585279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718189 (E_RNA) where: Base-Base interactions energy: -315.487 where: short stacking energy: -136.584 Base-Backbone interact. energy: -1.684 local terms energy: -146.546934 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -462.352060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.352060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.512865 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -139.524 Base-Backbone interact. energy: 0.758 local terms energy: -144.842636 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -392.754959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.754959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.054157 (E_RNA) where: Base-Base interactions energy: -261.602 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.082 local terms energy: -131.369809 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -422.156736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.156736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.204844 (E_RNA) where: Base-Base interactions energy: -297.366 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.267 local terms energy: -124.572013 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -366.963017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.963017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.049989 (E_RNA) where: Base-Base interactions energy: -258.204 where: short stacking energy: -100.796 Base-Backbone interact. energy: -0.667 local terms energy: -108.179390 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -390.827817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.827817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.073433 (E_RNA) where: Base-Base interactions energy: -259.710 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.410 local terms energy: -130.953228 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -518.950362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.342860 (E_RNA) where: Base-Base interactions energy: -368.615 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.046 local terms energy: -150.682038 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -500.477869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697452 (E_RNA) where: Base-Base interactions energy: -340.693 where: short stacking energy: -152.659 Base-Backbone interact. energy: -1.641 local terms energy: -158.363997 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -484.678087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.678087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.686435 (E_RNA) where: Base-Base interactions energy: -333.148 where: short stacking energy: -145.413 Base-Backbone interact. energy: 5.810 local terms energy: -157.349086 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.008 (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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -482.268530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.268530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.727167 (E_RNA) where: Base-Base interactions energy: -336.850 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.171 local terms energy: -145.706521 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -42.185 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -464.000231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.000231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.516084 (E_RNA) where: Base-Base interactions energy: -312.810 where: short stacking energy: -142.817 Base-Backbone interact. energy: 1.254 local terms energy: -152.959959 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -462.767423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.767423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.116551 (E_RNA) where: Base-Base interactions energy: -314.524 where: short stacking energy: -135.132 Base-Backbone interact. energy: -1.082 local terms energy: -147.510028 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -408.207217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.207217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.415443 (E_RNA) where: Base-Base interactions energy: -296.183 where: short stacking energy: -126.354 Base-Backbone interact. energy: 3.543 local terms energy: -115.775857 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -424.692504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.692504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.324710 (E_RNA) where: Base-Base interactions energy: -294.939 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.411 local terms energy: -129.974565 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -372.234973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.234973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.578244 (E_RNA) where: Base-Base interactions energy: -268.168 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.524 local terms energy: -103.886046 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -377.699982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.699982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.148605 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -110.406 Base-Backbone interact. energy: -0.450 local terms energy: -125.208668 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -517.011350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.011350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.061120 (E_RNA) where: Base-Base interactions energy: -355.651 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.098 local terms energy: -161.312316 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -503.110368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.110368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.209977 (E_RNA) where: Base-Base interactions energy: -353.115 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.022 local terms energy: -150.073175 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -478.759041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.759041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.965009 (E_RNA) where: Base-Base interactions energy: -339.374 where: short stacking energy: -134.837 Base-Backbone interact. energy: -1.422 local terms energy: -138.169217 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -484.006056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.006056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424145 (E_RNA) where: Base-Base interactions energy: -338.834 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.185 local terms energy: -145.404904 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -464.846384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.846384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.432790 (E_RNA) where: Base-Base interactions energy: -316.664 where: short stacking energy: -130.497 Base-Backbone interact. energy: 0.276 local terms energy: -149.043981 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -447.455638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.455638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.045963 (E_RNA) where: Base-Base interactions energy: -307.338 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.374 local terms energy: -140.333430 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -453.431780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.431780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696601 (E_RNA) where: Base-Base interactions energy: -309.480 where: short stacking energy: -138.590 Base-Backbone interact. energy: 0.986 local terms energy: -145.202386 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -402.016699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.016699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.254450 (E_RNA) where: Base-Base interactions energy: -280.295 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.139 local terms energy: -121.820777 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -379.866690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.866690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.768176 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.915 local terms energy: -126.160505 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -362.772658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.772658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.911177 (E_RNA) where: Base-Base interactions energy: -252.697 where: short stacking energy: -92.411 Base-Backbone interact. energy: -1.389 local terms energy: -108.824964 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -508.560136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.560136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048002 (E_RNA) where: Base-Base interactions energy: -352.799 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.600 local terms energy: -155.649519 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -495.322695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.322695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.739750 (E_RNA) where: Base-Base interactions energy: -351.167 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.032 local terms energy: -144.540479 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -491.479041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.479041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.907446 (E_RNA) where: Base-Base interactions energy: -344.561 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.504 local terms energy: -146.842102 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -465.651148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.651148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.158252 (E_RNA) where: Base-Base interactions energy: -317.880 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.510 local terms energy: -147.768368 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -481.187670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.187670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.470829 (E_RNA) where: Base-Base interactions energy: -332.565 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.308 local terms energy: -148.598273 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -481.832794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.832794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.476206 (E_RNA) where: Base-Base interactions energy: -338.162 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.365 local terms energy: -143.949266 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -439.720701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.720701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.919129 (E_RNA) where: Base-Base interactions energy: -303.868 where: short stacking energy: -126.163 Base-Backbone interact. energy: -0.753 local terms energy: -135.297811 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -398.116773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.116773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.481568 (E_RNA) where: Base-Base interactions energy: -276.835 where: short stacking energy: -126.025 Base-Backbone interact. energy: 1.616 local terms energy: -123.262081 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -382.017243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.017243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.402348 (E_RNA) where: Base-Base interactions energy: -263.431 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.206 local terms energy: -118.764794 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -366.669118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.669118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.376055 (E_RNA) where: Base-Base interactions energy: -244.967 where: short stacking energy: -106.577 Base-Backbone interact. energy: 1.014 local terms energy: -123.423347 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -505.777138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.777138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.889980 (E_RNA) where: Base-Base interactions energy: -338.724 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.615 local terms energy: -166.551163 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -508.065549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.506807 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.130 local terms energy: -168.165544 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -494.879289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.879289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147192 (E_RNA) where: Base-Base interactions energy: -340.048 where: short stacking energy: -154.436 Base-Backbone interact. energy: -1.314 local terms energy: -153.785044 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -463.952072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.952072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.977851 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.510 local terms energy: -147.582720 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -479.705830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.992575 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.004 local terms energy: -144.386833 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -445.260052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.260052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.931594 (E_RNA) where: Base-Base interactions energy: -311.437 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.709 local terms energy: -133.786046 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -447.199987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.199987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.812955 (E_RNA) where: Base-Base interactions energy: -320.289 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.412 local terms energy: -127.111967 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -387.481260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.699987 (E_RNA) where: Base-Base interactions energy: -264.157 where: short stacking energy: -114.688 Base-Backbone interact. energy: 0.160 local terms energy: -123.703338 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -389.793357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.793357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.157100 (E_RNA) where: Base-Base interactions energy: -266.805 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.118 local terms energy: -123.234498 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -394.673049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.673049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.162438 (E_RNA) where: Base-Base interactions energy: -285.995 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.211 local terms energy: -108.955776 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -504.432956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.608159 (E_RNA) where: Base-Base interactions energy: -348.176 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.057 local terms energy: -156.375015 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -496.563087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.879671 (E_RNA) where: Base-Base interactions energy: -346.960 where: short stacking energy: -156.588 Base-Backbone interact. energy: -1.569 local terms energy: -148.350531 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -495.781378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.781378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.999302 (E_RNA) where: Base-Base interactions energy: -345.130 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.239 local terms energy: -150.630328 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -466.591154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.591154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.718006 (E_RNA) where: Base-Base interactions energy: -322.944 where: short stacking energy: -132.992 Base-Backbone interact. energy: 0.297 local terms energy: -144.070772 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -456.266672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.718034 (E_RNA) where: Base-Base interactions energy: -319.664 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.761 local terms energy: -136.292879 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -451.376939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.376939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.129053 (E_RNA) where: Base-Base interactions energy: -314.791 where: short stacking energy: -137.563 Base-Backbone interact. energy: 0.565 local terms energy: -137.902884 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -447.048005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.048005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.677986 (E_RNA) where: Base-Base interactions energy: -310.959 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.523 local terms energy: -136.195974 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -388.859799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.859799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.519438 (E_RNA) where: Base-Base interactions energy: -258.707 where: short stacking energy: -119.203 Base-Backbone interact. energy: -0.261 local terms energy: -130.550819 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -370.429437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.429437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.757586 (E_RNA) where: Base-Base interactions energy: -255.747 where: short stacking energy: -110.198 Base-Backbone interact. energy: 2.037 local terms energy: -117.046806 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -392.928792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.928792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.487054 (E_RNA) where: Base-Base interactions energy: -280.408 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.931 local terms energy: -112.147879 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -34.961 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: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -508.050324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.050324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.392019 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -145.268 Base-Backbone interact. energy: 0.734 local terms energy: -161.147199 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -506.765034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.765034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.893780 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -152.687 Base-Backbone interact. energy: 0.315 local terms energy: -154.397527 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -481.480507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.480507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.688930 (E_RNA) where: Base-Base interactions energy: -335.589 where: short stacking energy: -139.449 Base-Backbone interact. energy: -0.144 local terms energy: -145.956737 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -458.460337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.460337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.684645 (E_RNA) where: Base-Base interactions energy: -315.244 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.147 local terms energy: -143.293960 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -447.016244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.016244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.601464 (E_RNA) where: Base-Base interactions energy: -308.041 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.284 local terms energy: -139.276576 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -447.226123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.226123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.055515 (E_RNA) where: Base-Base interactions energy: -315.156 where: short stacking energy: -135.026 Base-Backbone interact. energy: 0.399 local terms energy: -133.298174 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.829 (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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -412.292999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.292999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.452951 (E_RNA) where: Base-Base interactions energy: -283.575 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.275 local terms energy: -128.603382 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -401.720342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.720342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.171877 (E_RNA) where: Base-Base interactions energy: -294.206 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.107 local terms energy: -107.859389 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -381.739122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.739122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.048958 (E_RNA) where: Base-Base interactions energy: -257.288 where: short stacking energy: -108.967 Base-Backbone interact. energy: -0.282 local terms energy: -124.478935 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -369.693905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.693905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.390517 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -108.806 Base-Backbone interact. energy: -0.076 local terms energy: -112.373333 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -512.410630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.226786 (E_RNA) where: Base-Base interactions energy: -356.876 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.064 local terms energy: -156.287598 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -508.389818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.389818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.450502 (E_RNA) where: Base-Base interactions energy: -349.380 where: short stacking energy: -145.340 Base-Backbone interact. energy: -2.434 local terms energy: -156.636196 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -491.764578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.077574 (E_RNA) where: Base-Base interactions energy: -337.540 where: short stacking energy: -140.191 Base-Backbone interact. energy: -0.323 local terms energy: -154.214711 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -474.996580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.996580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.635936 (E_RNA) where: Base-Base interactions energy: -328.705 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.102 local terms energy: -146.828349 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -465.153789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.153789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.955070 (E_RNA) where: Base-Base interactions energy: -319.545 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.539 local terms energy: -145.871417 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -443.359929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.359929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.731306 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.110 local terms energy: -134.576120 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -409.230511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.230511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.823678 (E_RNA) where: Base-Base interactions energy: -287.498 where: short stacking energy: -118.441 Base-Backbone interact. energy: 0.432 local terms energy: -122.757935 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -398.445888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.445888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.212201 (E_RNA) where: Base-Base interactions energy: -278.677 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.619 local terms energy: -119.916283 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -374.698876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.698876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.509517 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -103.103 Base-Backbone interact. energy: -2.016 local terms energy: -115.779151 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -380.366256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.366256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.793149 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.136 local terms energy: -119.877133 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -502.473589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.473589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.951147 (E_RNA) where: Base-Base interactions energy: -350.535 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.886 local terms energy: -151.529702 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -499.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384261 (E_RNA) where: Base-Base interactions energy: -353.444 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.147 local terms energy: -146.793812 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -492.952326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254611 (E_RNA) where: Base-Base interactions energy: -343.083 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.197 local terms energy: -149.974512 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -473.297045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.482152 (E_RNA) where: Base-Base interactions energy: -345.121 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.182 local terms energy: -128.178578 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -466.369833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.369833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.441037 (E_RNA) where: Base-Base interactions energy: -331.263 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.429 local terms energy: -134.748691 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -440.815342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.815342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131480 (E_RNA) where: Base-Base interactions energy: -309.148 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.501 local terms energy: -131.482777 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -424.337621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.337621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.514522 (E_RNA) where: Base-Base interactions energy: -296.643 where: short stacking energy: -127.462 Base-Backbone interact. energy: -0.244 local terms energy: -127.627999 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -408.434489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.434489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.973866 (E_RNA) where: Base-Base interactions energy: -282.004 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.263 local terms energy: -126.707364 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -392.016401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.016401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176963 (E_RNA) where: Base-Base interactions energy: -263.195 where: short stacking energy: -108.126 Base-Backbone interact. energy: -0.165 local terms energy: -128.817214 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -410.849819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.849819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.420747 (E_RNA) where: Base-Base interactions energy: -284.217 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.391 local terms energy: -126.812538 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -499.145007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.386941 (E_RNA) where: Base-Base interactions energy: -350.633 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.319 local terms energy: -148.435134 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -503.495537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.495537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.098876 (E_RNA) where: Base-Base interactions energy: -342.073 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.808 local terms energy: -161.217315 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -465.892247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.875381 (E_RNA) where: Base-Base interactions energy: -315.972 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.300 local terms energy: -150.604163 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -479.310880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.310880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.887130 (E_RNA) where: Base-Base interactions energy: -327.738 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.004 local terms energy: -152.145646 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -455.871254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.871254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912567 (E_RNA) where: Base-Base interactions energy: -320.000 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.695 local terms energy: -135.217970 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -439.085320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.085320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.580214 (E_RNA) where: Base-Base interactions energy: -304.360 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.732 local terms energy: -134.489001 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -398.973271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.973271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.160096 (E_RNA) where: Base-Base interactions energy: -272.668 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.639 local terms energy: -125.853482 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -401.779360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.779360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.334846 (E_RNA) where: Base-Base interactions energy: -277.462 where: short stacking energy: -120.682 Base-Backbone interact. energy: -0.698 local terms energy: -124.174564 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -397.801208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.801208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.424787 (E_RNA) where: Base-Base interactions energy: -285.547 where: short stacking energy: -112.783 Base-Backbone interact. energy: -1.405 local terms energy: -111.472572 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -399.487628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.487628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.603862 (E_RNA) where: Base-Base interactions energy: -286.739 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.095 local terms energy: -112.769129 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -508.400103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.400103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.719693 (E_RNA) where: Base-Base interactions energy: -353.282 where: short stacking energy: -155.974 Base-Backbone interact. energy: -1.258 local terms energy: -154.179780 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -490.189967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.189967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.866088 (E_RNA) where: Base-Base interactions energy: -336.940 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.144 local terms energy: -153.782205 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -480.808772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.808772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.860083 (E_RNA) where: Base-Base interactions energy: -327.581 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.465 local terms energy: -152.814048 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -484.356090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.561533 (E_RNA) where: Base-Base interactions energy: -341.124 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.587 local terms energy: -142.850801 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -464.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.801271 (E_RNA) where: Base-Base interactions energy: -323.163 where: short stacking energy: -139.715 Base-Backbone interact. energy: -1.176 local terms energy: -140.461467 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -440.541509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.541509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.651949 (E_RNA) where: Base-Base interactions energy: -310.133 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.511 local terms energy: -130.008230 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -404.500989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.500989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.789861 (E_RNA) where: Base-Base interactions energy: -270.844 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.320 local terms energy: -133.626471 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -392.633337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.633337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716980 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.010 local terms energy: -126.508483 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -422.735398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.735398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.138598 (E_RNA) where: Base-Base interactions energy: -292.684 where: short stacking energy: -132.503 Base-Backbone interact. energy: -0.642 local terms energy: -129.812766 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -383.129229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.129229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.955295 (E_RNA) where: Base-Base interactions energy: -275.829 where: short stacking energy: -103.556 Base-Backbone interact. energy: 0.078 local terms energy: -108.204391 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -513.493429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.914053 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.169 local terms energy: -159.324051 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -489.276805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.276805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.741778 (E_RNA) where: Base-Base interactions energy: -332.794 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.503 local terms energy: -156.444871 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -491.805885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.805885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.958425 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -143.460 Base-Backbone interact. energy: -1.145 local terms energy: -146.182311 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -472.873844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.873844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.235370 (E_RNA) where: Base-Base interactions energy: -331.542 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.398 local terms energy: -141.294903 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -471.704309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.847675 (E_RNA) where: Base-Base interactions energy: -328.468 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.738 local terms energy: -142.641266 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -433.799406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.799406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.173776 (E_RNA) where: Base-Base interactions energy: -300.737 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.655 local terms energy: -132.781851 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -437.298613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.298613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.834194 (E_RNA) where: Base-Base interactions energy: -300.562 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.523 local terms energy: -136.749737 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -401.260145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.260145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.349057 (E_RNA) where: Base-Base interactions energy: -281.102 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.162 local terms energy: -120.085341 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -405.494838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.494838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.524957 (E_RNA) where: Base-Base interactions energy: -285.421 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.891 local terms energy: -119.212680 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -379.963715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.663702 (E_RNA) where: Base-Base interactions energy: -259.779 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.033 local terms energy: -120.851287 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/S8_RNA-96034b2b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -509.963178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.963178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421371 (E_RNA) where: Base-Base interactions energy: -349.805 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.033 local terms energy: -160.583737 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -502.919447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.919447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.045932 (E_RNA) where: Base-Base interactions energy: -350.506 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.664 local terms energy: -151.875796 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -484.120343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.120343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.636215 (E_RNA) where: Base-Base interactions energy: -333.872 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.094 local terms energy: -150.669886 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -456.284131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.284131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.695057 (E_RNA) where: Base-Base interactions energy: -313.613 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.490 local terms energy: -142.592190 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -460.486337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.486337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.557107 (E_RNA) where: Base-Base interactions energy: -320.609 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.115 local terms energy: -139.833305 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -443.800245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.800245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.434159 (E_RNA) where: Base-Base interactions energy: -309.411 where: short stacking energy: -133.811 Base-Backbone interact. energy: -0.287 local terms energy: -134.736447 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -418.512761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.512761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.644507 (E_RNA) where: Base-Base interactions energy: -290.394 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.507 local terms energy: -127.742781 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -449.081887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.081887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.601311 (E_RNA) where: Base-Base interactions energy: -311.177 where: short stacking energy: -132.760 Base-Backbone interact. energy: -0.129 local terms energy: -138.294542 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -368.492630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.622349 (E_RNA) where: Base-Base interactions energy: -253.775 where: short stacking energy: -112.240 Base-Backbone interact. energy: -0.076 local terms energy: -114.770981 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -378.487511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.487511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.376350 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.135 local terms energy: -115.572556 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -497.804952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.804952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.039299 (E_RNA) where: Base-Base interactions energy: -347.145 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.595 local terms energy: -150.298417 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -499.237099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.237099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.380783 (E_RNA) where: Base-Base interactions energy: -338.454 where: short stacking energy: -149.998 Base-Backbone interact. energy: -1.082 local terms energy: -159.845020 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -489.162333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.162333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.256278 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -153.270 Base-Backbone interact. energy: 2.280 local terms energy: -145.528905 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -456.838071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.838071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.001856 (E_RNA) where: Base-Base interactions energy: -314.383 where: short stacking energy: -143.503 Base-Backbone interact. energy: 0.723 local terms energy: -143.341387 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -460.639431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.639431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.139006 (E_RNA) where: Base-Base interactions energy: -327.553 where: short stacking energy: -136.546 Base-Backbone interact. energy: -0.095 local terms energy: -133.491362 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -449.707804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.707804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.067385 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -141.314 Base-Backbone interact. energy: 1.740 local terms energy: -143.346321 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -423.610695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.610695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.985536 (E_RNA) where: Base-Base interactions energy: -300.074 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.177 local terms energy: -123.734745 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -417.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.733092 (E_RNA) where: Base-Base interactions energy: -294.146 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.078 local terms energy: -123.509590 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -399.865101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.865101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.399229 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.598 local terms energy: -120.368840 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -409.398778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.398778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.721504 (E_RNA) where: Base-Base interactions energy: -296.308 where: short stacking energy: -131.765 Base-Backbone interact. energy: -1.494 local terms energy: -111.920181 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -502.927513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.063618 (E_RNA) where: Base-Base interactions energy: -345.608 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.267 local terms energy: -157.189314 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -490.798907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.128917 (E_RNA) where: Base-Base interactions energy: -331.891 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.111 local terms energy: -159.126719 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -492.512914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624921 (E_RNA) where: Base-Base interactions energy: -327.074 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.043 local terms energy: -165.507726 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -481.599107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.599107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.251937 (E_RNA) where: Base-Base interactions energy: -330.382 where: short stacking energy: -129.282 Base-Backbone interact. energy: 3.169 local terms energy: -155.038926 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -458.292822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.292822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.830784 (E_RNA) where: Base-Base interactions energy: -315.893 where: short stacking energy: -138.189 Base-Backbone interact. energy: 0.034 local terms energy: -142.972121 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -471.756379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.756379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.464244 (E_RNA) where: Base-Base interactions energy: -331.301 where: short stacking energy: -139.082 Base-Backbone interact. energy: 0.250 local terms energy: -141.412532 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -435.314547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.314547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.790102 (E_RNA) where: Base-Base interactions energy: -298.127 where: short stacking energy: -126.642 Base-Backbone interact. energy: 0.609 local terms energy: -138.272288 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -400.431741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.431741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.575697 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -112.172 Base-Backbone interact. energy: -0.765 local terms energy: -129.512322 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -402.958103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.958103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.416590 (E_RNA) where: Base-Base interactions energy: -279.842 where: short stacking energy: -125.881 Base-Backbone interact. energy: -0.878 local terms energy: -122.695887 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -386.297683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.297683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.838202 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -115.890 Base-Backbone interact. energy: -0.814 local terms energy: -127.870221 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)